N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-propyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 398265
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-6-19-8-13(7-16-19)23(21,22)17-15-10-18(11(2)20)9-14(15)12-4-5-12/h7-8,12,14-15,17H,3-6,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RPCIWHSFJZCKKU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-propyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-1-propyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.1287565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050976127
• LogD (pH = 7.4): 0.043957718
• Log P: 0.051069204
• 摩尔折射率: 97.9093 cm^3
• 极化性: 34.264606 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: 0.86
• LOG S: -2.42
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5