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

• ChemBase编号: 468927
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C21H27N5O/c1-5-17-13(3)15-9-12(2)8-14(19(15)23-17)10-22-21(27)20-16-11-26(4)7-6-18(16)24-25-20/h8-9,23H,5-7,10-11H2,1-4H3,(H,22,27)(H,24,25)
• InChIKey: FDMXAAPPGFEOPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3346665
• LogD (pH = 7.4): 2.7838743
• Log P: 2.8903592
• 摩尔折射率: 110.6439 cm^3
• 极化性: 41.831985 Å^3
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 4