1-(3-hydroxyphenyl)-N-methyl-5-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 684740
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CN(C(=O)C1)c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)23-11-19-20-16(23)10-21(3)18(26)13-7-17(25)22(9-13)14-5-4-6-15(24)8-14/h4-6,8,11-13,24H,7,9-10H2,1-3H3
• InChIKey: RTAZGMRCBQCCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-methyl-5-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26689792
• LogD (pH = 7.4): -0.2733196
• Log P: -0.2667017
• 摩尔折射率: 97.7893 cm^3
• 极化性: 36.51891 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -0.31
• LOG S: -2.85
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5