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

• ChemBase编号: 653579
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(nnnc1C)c1cc(NC(=O)NC(c2ncccc2C)CC)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NC(c2ncccc2C)CC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C19H23N7O2/c1-5-17(18-12(2)7-6-8-20-18)22-19(27)21-14-9-15(11-16(10-14)28-4)26-13(3)23-24-25-26/h6-11,17H,5H2,1-4H3,(H2,21,22,27)
• InChIKey: HXZXVIJSRWBKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2498016
• LogD (pH = 7.4): 2.2962556
• Log P: 2.296885
• 摩尔折射率: 108.3258 cm^3
• 极化性: 40.109974 Å^3
• 极化表面积: 106.85 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.5
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6