1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 335335
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1CC)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1CC)n1cnnc1)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-4-9-25(12-18-20-8-10-24(18)3)19(27)23-17-11-16(7-6-15(17)5-2)26-13-21-22-14-26/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,23,27)
• InChIKey: ITGKFPXFTLMLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.241563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3193715
• LogD (pH = 7.4): 1.8500109
• Log P: 1.8676417
• 摩尔折射率: 118.2616 cm^3
• 极化性: 39.845444 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7