1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 321984
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1n(C)ncc1c1ccccc1)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)10-16(18-20-12-22-26(18)4)23-19(27)24-17-15(11-21-25(17)3)14-8-6-5-7-9-14/h5-9,11-13,16H,10H2,1-4H3,(H2,23,24,27)
• InChIKey: CORVFYJLMWRGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(2-methyl-4-phenylpyrazol-3-yl)urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.134912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6272457
• LogD (pH = 7.4): 2.6273158
• Log P: 2.6273174
• 摩尔折射率: 127.9719 cm^3
• 极化性: 40.50873 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6