5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 848271
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N4OS/c1-21-7-6-14-13(9-21)16(20-19-14)17(22)18-8-11-10-23-15-5-3-2-4-12(11)15/h10H,2-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: VKZCNVFBYQNRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85211325
• LogD (pH = 7.4): 2.3013232
• Log P: 2.4078157
• 摩尔折射率: 94.3274 cm^3
• 极化性: 34.634262 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3