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

• ChemBase编号: 545831
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(Cc2cnccc2)C(CO)CC)cc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(cc1)c1nnn(n1)C)Cc1cccnc1)CO
• InChI: InChI=1S/C19H23N7O2/c1-3-17(13-27)26(12-14-5-4-10-20-11-14)19(28)21-16-8-6-15(7-9-16)18-22-24-25(2)23-18/h4-11,17,27H,3,12-13H2,1-2H3,(H,21,28)
• InChIKey: IXZIXWJGDQMSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.675426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3500493
• LogD (pH = 7.4): 2.4218116
• Log P: 2.4228299
• 摩尔折射率: 129.6601 cm^3
• 极化性: 40.12685 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.74
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 7