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

• ChemBase编号: 332130
• 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)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-6-7-20-12(4)13(8-17-20)16(21)19-9-14(11(2)3)15(10-19)18-24(5,22)23/h8,11,14-15,18H,6-7,9-10H2,1-5H3/t14-,15+/m0/s1
• InChIKey: VLKZBQHBHMYRPM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.453956
• LogD (pH = 7.4): 0.4536194
• Log P: 0.45400476
• 摩尔折射率: 105.3827 cm^3
• 极化性: 36.557053 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: 0.63
• LOG S: -2.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5