4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 697300
• 分子式: C13H19ClN4O3S
• 平均质量: 346.83296
• 单一同位素质量: 346.08663917
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2n(ncc2Cl)C)C1)C1CC1)C
• Canonical SMILES: O=C(c1c(Cl)cnn1C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19ClN4O3S/c1-17-12(10(14)5-15-17)13(19)16-11-7-18(22(2,20)21)6-9(11)8-3-4-8/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,19)/t9-,11+/m1/s1
• InChIKey: BPWMBQOBMQPWKZ-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56456906
• LogD (pH = 7.4): -0.5645674
• Log P: -0.564567
• 摩尔折射率: 93.8405 cm^3
• 极化性: 32.423145 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3