(2S,4S)-4-amino-1-(1-methyl-1H-indazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 835045
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)19-16(23)14-8-11(18)9-22(14)17(24)15-12-6-4-5-7-13(12)21(3)20-15/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,19,23)/t11-,14-/m0/s1
• InChIKey: HLVAEOFMNDBVCO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1-methyl-1H-indazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(1-methylindazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(1-methyl-1H-indazol-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.294492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.804535
• LogD (pH = 7.4): -1.6024506
• Log P: 0.13510059
• 摩尔折射率: 102.0215 cm^3
• 极化性: 35.98425 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.76
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3