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

• ChemBase编号: 327511
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-22-9-7-15-14(12-22)17(21-20-15)18(24)19-8-11-23-10-6-13-4-2-3-5-16(13)23/h2-5H,6-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: NKKNNFSFQUDQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29524142
• LogD (pH = 7.4): 1.1615382
• Log P: 1.2692653
• 摩尔折射率: 97.0159 cm^3
• 极化性: 35.354515 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.23
• LOG S: -3.08
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4