N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 845118
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(nn(cc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccn(n1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-5-12-10-19(8-9-23(3,21)22)11-14(12)16-15(20)13-6-7-18(2)17-13/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,16,20)/t12-,14-/m0/s1
• InChIKey: UIRYRFACYZVACP-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1994802
• LogD (pH = 7.4): -0.17977884
• Log P: -0.123727635
• 摩尔折射率: 100.836 cm^3
• 极化性: 35.180553 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -0.74
• LOG S: -2.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7