N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 780375
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCO
• InChI: InChI=1S/C15H26N4O3S/c1-2-5-19-9-13(8-16-19)23(21,22)17-15-11-18(6-7-20)10-14(15)12-3-4-12/h8-9,12,14-15,17,20H,2-7,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: UMVSPBXRXYGXPY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-1-propyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.143182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9889576
• LogD (pH = 7.4): -0.3090311
• Log P: -0.05001829
• 摩尔折射率: 99.9304 cm^3
• 极化性: 35.17969 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.7
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7