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

• ChemBase编号: 861359
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnn(c1C)C)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-11-13(8-17-19(11)2)16(21)18-15-10-20(6-7-24(3,22)23)9-14(15)12-4-5-12/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: MGTNVSBUDPVAOI-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1325479
• LogD (pH = 7.4): -1.0062463
• Log P: -0.9312921
• 摩尔折射率: 104.5031 cm^3
• 极化性: 36.217278 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.8
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6