3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 751030
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N7O/c1-15-23-24-25-27(15)18-9-4-8-17(14-18)22-20(28)21-11-13-26-12-5-7-16-6-2-3-10-19(16)26/h2-4,6,8-10,14H,5,7,11-13H2,1H3,(H2,21,22,28)
• InChIKey: HWHGSELMZQWJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.300877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6092973
• LogD (pH = 7.4): 2.6551797
• Log P: 2.6557977
• 摩尔折射率: 112.2982 cm^3
• 极化性: 40.730644 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5