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

• ChemBase编号: 424805
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1ccncc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-16-5-3-7-21(17(16)2)27-22-8-4-6-20(19(22)15-25-27)26-23(28)10-9-18-11-13-24-14-12-18/h3,5,7,11-15,20H,4,6,8-10H2,1-2H3,(H,26,28)
• InChIKey: IXFAQEIIEXHSPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7279987
• LogD (pH = 7.4): 3.842903
• Log P: 3.8446448
• 摩尔折射率: 111.7986 cm^3
• 极化性: 42.92777 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: 3.29
• LOG S: -6.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5