N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 675071
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(c(nn1C)C)c(C(=O)NCCN1c3c(CC1)cccc3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCCN2CCc3c2cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H23N5O/c1-13-12-16(18-14(2)23-24(3)19(18)22-13)20(26)21-9-11-25-10-8-15-6-4-5-7-17(15)25/h4-7,12H,8-11H2,1-3H3,(H,21,26)
• InChIKey: JXTJXGXCWHPNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.636352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8490341
• LogD (pH = 7.4): 1.8563887
• Log P: 1.8564833
• 摩尔折射率: 114.0701 cm^3
• 极化性: 38.501324 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4