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

• ChemBase编号: 516714
• 分子式: C26H32N6OS
• 平均质量: 476.63688
• 单一同位素质量: 476.23583067
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1ccc(N(C)C)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(C/C=C/c1ccc(cc1)N(C)C)CC2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C26H32N6OS/c1-30(2)21-9-7-19(8-10-21)4-3-13-31-14-11-23-22(18-31)25(29-32(23)17-20-5-6-20)26(33)28-16-24-27-12-15-34-24/h3-4,7-10,12,15,20H,5-6,11,13-14,16-18H2,1-2H3,(H,28,33)/b4-3+
• InChIKey: PGOOQNNUEZICQD-ONEGZZNKSA-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5886366
• LogD (pH = 7.4): 3.0476508
• Log P: 3.2132998
• 摩尔折射率: 150.8545 cm^3
• 极化性: 51.75873 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 3.26
• LOG S: -6.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8