1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-methyl-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 790467
• 分子式: C16H19ClN8O
• 平均质量: 374.82806
• 单一同位素质量: 374.13703495
• SMILES: c1(n(cnn1)CCC)CN(C(=O)Nc1cc(c(n2ncnc2)cc1)Cl)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Nc1ccc(c(c1)Cl)n1cncn1)C
• InChI: InChI=1S/C16H19ClN8O/c1-3-6-24-11-19-22-15(24)8-23(2)16(26)21-12-4-5-14(13(17)7-12)25-10-18-9-20-25/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,21,26)
• InChIKey: IHDSDZYRNZKCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1496177
• LogD (pH = 7.4): 1.1498278
• Log P: 1.1498306
• 摩尔折射率: 103.0116 cm^3
• 极化性: 37.294056 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.21
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6