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

• ChemBase编号: 367025
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)Nc1nn(c(n1)C)C(C)C)C
• InChI: InChI=1S/C15H20ClN5O/c1-10(2)21-11(3)17-14(19-21)18-15(22)20(4)9-12-6-5-7-13(16)8-12/h5-8,10H,9H2,1-4H3,(H,18,19,22)
• InChIKey: AQRCLKNSQZYZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.969854
• LogD (pH = 7.4): 2.9698315
• Log P: 2.9698548
• 摩尔折射率: 100.4401 cm^3
• 极化性: 32.813972 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.1
• LOG S: -4.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4