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

• ChemBase编号: 662790
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(S(=O)(=O)C)C2)C(C)C)c(n(nc1)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O3S/c1-9(2)12-7-18(22(5,20)21)8-13(12)16-14(19)11-6-15-17(4)10(11)3/h6,9,12-13H,7-8H2,1-5H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: XHYLWSOWXQMSKW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.860479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42537314
• LogD (pH = 7.4): -0.42532632
• Log P: -0.42532557
• 摩尔折射率: 96.1101 cm^3
• 极化性: 32.897247 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: 0.77
• LOG S: -2.25
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3