1-methyl-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 354442
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(nn(c1CCN(C2)Cc1c(sc2c1cccc2)C)C)C(=O)N
• Canonical SMILES: Cc1sc2c(c1CN1CCc3c(C1)c(nn3C)C(=O)N)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-13(12-5-3-4-6-16(12)24-11)9-22-8-7-15-14(10-22)17(18(19)23)20-21(15)2/h3-6H,7-10H2,1-2H3,(H2,19,23)
• InChIKey: VTHABGCZDDFTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-[(2-methyl-1-benzothien-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.652092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.104679145
• LogD (pH = 7.4): 1.8670003
• Log P: 2.5565403
• 摩尔折射率: 108.517 cm^3
• 极化性: 37.33187 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3