3-(2-chlorophenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 436123
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O/c22-17-7-2-1-6-15(17)11-12-21(27)25-18-8-5-9-19-16(18)14-24-26(19)20-10-3-4-13-23-20/h1-4,6-7,10,13-14,18H,5,8-9,11-12H2,(H,25,27)
• InChIKey: XGICMCLDUKIOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(2-chlorophenyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.5866785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.016188
• LogD (pH = 7.4): 4.0163026
• Log P: 4.016304
• 摩尔折射率: 106.8345 cm^3
• 极化性: 40.58513 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5