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

• ChemBase编号: 563703
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1nc(ccc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H28N6OS/c1-16-4-3-5-18(25-16)12-28-9-8-21-20(13-28)22(26-29(21)10-17-6-7-17)23(30)27(2)11-19-14-31-15-24-19/h3-5,14-15,17H,6-13H2,1-2H3
• InChIKey: HVYUKAOQZDDYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[(6-methylpyridin-2-yl)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)-N-methyl-5-[(6-methylpyridin-2-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(6-methyl-2-pyridinyl)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): 1.1074939
• LogD (pH = 7.4): 1.7057267
• Log P: 1.7224914
• 摩尔折射率: 133.0672 cm^3
• 极化性: 46.139473 Å^3
• 极化表面积: 67.15 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: 1.63
• LOG S: -3.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7