N-[(3R,4S)-4-cyclopropyl-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 424435
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H24N4O3S/c1-3-4-11-7-13(17-16-11)15(20)19-8-12(10-5-6-10)14(9-19)18-23(2,21)22/h7,10,12,14,18H,3-6,8-9H2,1-2H3,(H,16,17)/t12-,14+/m1/s1
• InChIKey: FHWRKWQFCIBIMM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-propyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.675458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.015962627
• LogD (pH = 7.4): -0.018017912
• Log P: -0.015813071
• 摩尔折射率: 87.6391 cm^3
• 极化性: 34.089813 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.69
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5