{[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 574723
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1n(c(nc1C1CC1)CNC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CNC(=O)N)C1CC1
• InChI: InChI=1S/C14H17N5O2/c1-21-11-6-4-10(5-7-11)19-12(8-16-14(15)20)17-13(18-19)9-2-3-9/h4-7,9H,2-3,8H2,1H3,(H3,15,16,20)
• InChIKey: HXZKXTBZECYVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC传统名: [5-cyclopropyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylurea
• 别名: N-{[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.51701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.261199
• LogD (pH = 7.4): 1.2612098
• Log P: 1.26121
• 摩尔折射率: 78.0015 cm^3
• 极化性: 29.797384 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.65
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5