1-benzyl-N-methyl-5-[2-(pyridin-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 859935
• 分子式: C26H26N6O2S
• 平均质量: 486.58864
• 单一同位素质量: 486.1837951
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1cnccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C)Cc1cccnc1
• InChI: InChI=1S/C26H26N6O2S/c1-30(15-21-17-35-18-28-21)26(34)25-22-16-31(24(33)12-20-8-5-10-27-13-20)11-9-23(22)32(29-25)14-19-6-3-2-4-7-19/h2-8,10,13,17-18H,9,11-12,14-16H2,1H3
• InChIKey: HPYJFEZRFBMMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-[2-(pyridin-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-5-[2-(pyridin-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N-methyl-5-(3-pyridinylacetyl)-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): 1.7091283
• LogD (pH = 7.4): 1.7891575
• Log P: 1.7903062
• 摩尔折射率: 146.049 cm^3
• 极化性: 50.777435 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.06
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7