1-[(3,4-dichlorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 671697
• 分子式: C14H17Cl2N5O
• 平均质量: 342.22368
• 单一同位素质量: 341.08101555
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2N5O/c1-8(2)21-9(3)18-13(20-21)19-14(22)17-7-10-4-5-11(15)12(16)6-10/h4-6,8H,7H2,1-3H3,(H2,17,19,20,22)
• InChIKey: JDXURPUPMLPMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dichlorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(3,4-dichlorophenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(3,4-dichlorobenzyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.68277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3502226
• LogD (pH = 7.4): 3.3502018
• Log P: 3.3502233
• 摩尔折射率: 100.3482 cm^3
• 极化性: 32.93456 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4