N-[(1R,3S)-3-[(2,4-dimethylphenyl)carbamoyl]cyclopentyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 464158
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N[C@H]1C[C@@H](C(=O)Nc2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C23H30N4O2/c1-14-8-11-19(15(2)12-14)25-22(28)16-9-10-17(13-16)24-23(29)21-18-6-4-5-7-20(18)27(3)26-21/h8,11-12,16-17H,4-7,9-10,13H2,1-3H3,(H,24,29)(H,25,28)/t16-,17+/m0/s1
• InChIKey: UDEGNENTMLRPFB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2,4-dimethylphenyl)carbamoyl]cyclopentyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2,4-dimethylphenyl)carbamoyl]cyclopentyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2,4-dimethylphenyl)amino]carbonyl}cyclopentyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.181135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1162086
• LogD (pH = 7.4): 4.1162114
• Log P: 4.1162114
• 摩尔折射率: 127.091 cm^3
• 极化性: 42.86523 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.76
• LOG S: -4.43
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4