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

• ChemBase编号: 586499
• 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)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H24N4O3S/c1-4-19-8-12(10(2)16-19)15(20)18-7-13(11-5-6-11)14(9-18)17-23(3,21)22/h8,11,13-14,17H,4-7,9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ZNKOXZMSEKKECD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.395529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60057425
• LogD (pH = 7.4): -0.6008249
• Log P: -0.60043466
• 摩尔折射率: 98.4983 cm^3
• 极化性: 34.01173 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.64
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4