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

• ChemBase编号: 395090
• 分子式: C12H14ClN5O
• 平均质量: 279.72546
• 单一同位素质量: 279.08868777
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C12H14ClN5O/c1-8-15-11(17-18(8)2)16-12(19)14-7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3,(H2,14,16,17,19)
• InChIKey: QJJZBBHTJBLMKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.972795
• LogD (pH = 7.4): 1.9727743
• Log P: 1.9727957
• 摩尔折射率: 86.376 cm^3
• 极化性: 27.320452 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.35
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3