N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 463884
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCS(=O)(=O)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-3-12-8-14(19-18-12)16(21)17-15-10-20(6-7-24(2,22)23)9-13(15)11-4-5-11/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
• InChIKey: PMEXEIFYWYAOJM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7096016
• LogD (pH = 7.4): -0.58018446
• Log P: -0.50262237
• 摩尔折射率: 93.2333 cm^3
• 极化性: 36.294434 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.56
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7