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

• ChemBase编号: 634581
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2ccncc2)C(CC)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N(C(CC)C)Cc2ccncc2)cc(c1)n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-4-14(2)25(12-15-5-7-20-8-6-15)19(27)22-16-9-17(11-18(10-16)28-3)26-13-21-23-24-26/h5-11,13-14H,4,12H2,1-3H3,(H,22,27)
• InChIKey: RJTKUOPDEAJWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8976339
• LogD (pH = 7.4): 2.0056007
• Log P: 2.007222
• 摩尔折射率: 108.9363 cm^3
• 极化性: 40.26253 Å^3
• 极化表面积: 98.06 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: 1
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7