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

• ChemBase编号: 492613
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2ncccc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1ccccn1)C
• InChI: InChI=1S/C19H23N7O/c1-14(2)12-25(13-17-6-4-5-11-20-17)19(27)21-16-7-9-18(10-8-16)26-15(3)22-23-24-26/h4-11,14H,12-13H2,1-3H3,(H,21,27)
• InChIKey: HTEXHALHXAQLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.300193
• LogD (pH = 7.4): 2.3176007
• Log P: 2.3178277
• 摩尔折射率: 106.4444 cm^3
• 极化性: 39.493572 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.13
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6