3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 468842
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H24N6O/c1-3-4-12-23-16(19-20-21-23)18-17(24)22(2)15-11-7-9-13-8-5-6-10-14(13)15/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,18,19,21,24)
• InChIKey: KHCANKQEXRNQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4254093
• LogD (pH = 7.4): 3.4074457
• Log P: 3.4256437
• 摩尔折射率: 107.009 cm^3
• 极化性: 34.8654 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.82
• LOG S: -4.86
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5