3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 644005
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1c(CCc2ncccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-16(2)27-15-23-25-20(27)14-26(3)21(28)24-19-10-5-4-8-17(19)11-12-18-9-6-7-13-22-18/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: HCIGJDOSIOATIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.463468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.908786
• LogD (pH = 7.4): 2.2268677
• Log P: 2.233146
• 摩尔折射率: 112.3233 cm^3
• 极化性: 41.380466 Å^3
• 极化表面积: 75.94 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: 2.16
• LOG S: -2.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7