3-methyl-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 853719
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(C2c3c(CCC2)cccc3)C)cc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H22N6O/c1-14-22-23-24-26(14)17-12-10-16(11-13-17)21-20(27)25(2)19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-13,19H,5,7,9H2,1-2H3,(H,21,27)
• InChIKey: XNFGAQYUPWWSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-methyl-1-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N'-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 14.347832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1985176
• LogD (pH = 7.4): 3.1985178
• Log P: 3.1985178
• 摩尔折射率: 107.5611 cm^3
• 极化性: 39.58271 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3