1-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]urea

• ChemBase编号: 792288
• 分子式: C12H15ClN6O2
• 平均质量: 310.7395
• 单一同位素质量: 310.09450143
• SMILES: c1(nnn[nH]1)C(NC(=O)Nc1c(cc(c(c1)C)Cl)OC)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NC(c1nnn[nH]1)C)C
• InChI: InChI=1S/C12H15ClN6O2/c1-6-4-9(10(21-3)5-8(6)13)15-12(20)14-7(2)11-16-18-19-17-11/h4-5,7H,1-3H3,(H2,14,15,20)(H,16,17,18,19)
• InChIKey: BUPRFWFWLQYDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]urea
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-N'-[1-(1H-tetrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 4.0452614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.44293958
• LogD (pH = 7.4): 0.078906305
• Log P: 1.6830752
• 摩尔折射率: 81.4977 cm^3
• 极化性: 29.136377 Å^3
• 极化表面积: 104.82 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: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.19
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 4