N-[(3R,4S)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 429450
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C(C)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-6-7-12-8-15(19(4)17-12)16(21)20-9-13(11(2)3)14(10-20)18-24(5,22)23/h8,11,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1
• InChIKey: KOXJVQCATWMHQC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5714949
• LogD (pH = 7.4): 0.57120264
• Log P: 0.5715889
• 摩尔折射率: 104.6573 cm^3
• 极化性: 36.556683 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.01
• LOG S: -3.12
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5