3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 632037
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C15H20N6O/c1-19(2)14-7-8-20(9-14)15(22)18-12-3-5-13(6-4-12)21-11-16-10-17-21/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,22)
• InChIKey: AQMVYBRXMFVVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.404447
• LogD (pH = 7.4): -0.7334793
• Log P: 0.690908
• 摩尔折射率: 87.5126 cm^3
• 极化性: 32.540844 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3