N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 514131
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)22-9-16(17(23)10-22)19-18(24)15-8-14(20-21-15)12-4-6-13(25-3)7-5-12/h4-8,11,16-17,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/t16-,17-/m0/s1
• InChIKey: XQKQZTLRUQOIHS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.465137
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1764047
• LogD (pH = 7.4): 0.5705306
• Log P: 1.0362475
• 摩尔折射率: 95.6756 cm^3
• 极化性: 37.7462 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5