1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 405830
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1cc(NC(=O)NCc2cc(CN3CCCC3)ccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(23-18-7-4-8-19(12-18)27-15-22-24-25-27)21-13-16-5-3-6-17(11-16)14-26-9-1-2-10-26/h3-8,11-12,15H,1-2,9-10,13-14H2,(H2,21,23,28)
• InChIKey: DHGIEOPGSQNASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-[3-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[3-(pyrrolidin-1-ylmethyl)benzyl]-N'-[3-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.278225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1052972
• LogD (pH = 7.4): 0.34113568
• Log P: 2.2101784
• 摩尔折射率: 112.1256 cm^3
• 极化性: 41.265045 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.43
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6