N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 690555
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H21N5O3/c1-10-8-17(25)27-16-7-11(2)14(9-13(10)16)21-19(26)24-6-4-5-15(24)18-20-12(3)22-23-18/h7-9,15H,4-6H2,1-3H3,(H,21,26)(H,20,22,23)
• InChIKey: HYEZFWYZWFLIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6475422
• LogD (pH = 7.4): 2.60176
• Log P: 2.6482108
• 摩尔折射率: 102.9167 cm^3
• 极化性: 37.438026 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.66
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2