N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 334746
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@H]1CN(S(=O)(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c2c1CCCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-11-9-20(24(2,22)23)10-14(11)17-16(21)15-12-7-4-5-8-13(12)18-19-15/h11,14H,3-10H2,1-2H3,(H,17,21)(H,18,19)/t11-,14-/m0/s1
• InChIKey: BYKAAPGXWCVAFE-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.04245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0111806
• LogD (pH = 7.4): 1.0111837
• Log P: 1.0111848
• 摩尔折射率: 92.9385 cm^3
• 极化性: 35.84832 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4