1-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 638766
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-16-7-3-4-8-18(16)17-11-13-26(15-17)14-12-23-22(27)21-19-9-5-6-10-20(19)25(2)24-21/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H,23,27)
• InChIKey: MBFVIPCJDHTLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.299131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7822317
• LogD (pH = 7.4): 2.5530446
• Log P: 3.5142605
• 摩尔折射率: 121.2461 cm^3
• 极化性: 41.347935 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5