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

• ChemBase编号: 714569
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCCN2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H23N7O/c1-15-23-24-25-27(15)18-9-7-17(8-10-18)22-20(28)21-12-4-13-26-14-11-16-5-2-3-6-19(16)26/h2-3,5-10H,4,11-14H2,1H3,(H2,21,22,28)
• InChIKey: UVZXSGXUUSXJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.569253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2135017
• LogD (pH = 7.4): 2.2704127
• Log P: 2.2711887
• 摩尔折射率: 112.5626 cm^3
• 极化性: 40.72819 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6