2-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 333140
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)C(n1cccc1)(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-20(2,24-12-5-6-13-24)19(26)23-16-8-7-9-17-15(16)14-22-25(17)18-10-3-4-11-21-18/h3-6,10-14,16H,7-9H2,1-2H3,(H,23,26)
• InChIKey: ICKHQHQVAOVWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1130145
• Log P: 3.1130161
• 摩尔折射率: 101.0684 cm^3
• 极化性: 38.267124 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.512284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1129

Provided by Chembridge

• Log P: 3.63
• LOG S: -4.85
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1