1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 317558
• 分子式: C27H34N6OS
• 平均质量: 490.66346
• 单一同位素质量: 490.25148074
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(C/C=C/c1ccc(cc1)N(C)C)CC2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C27H34N6OS/c1-30(2)23-10-8-20(9-11-23)5-4-13-32-14-12-25-24(17-32)26(29-33(25)15-21-6-7-21)27(34)31(3)16-22-18-35-19-28-22/h4-5,8-11,18-19,21H,6-7,12-17H2,1-3H3/b5-4+
• InChIKey: LNVAJFYEDPMLSX-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8556731
• LogD (pH = 7.4): 3.290951
• Log P: 3.4452813
• 摩尔折射率: 155.902 cm^3
• 极化性: 53.596516 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.46
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8