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

• ChemBase编号: 816431
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCCN2CC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c28-20(23-18-6-8-19(9-7-18)27-15-22-24-25-27)21-11-13-26-12-10-17(14-26)16-4-2-1-3-5-16/h1-9,15,17H,10-14H2,(H2,21,23,28)
• InChIKey: XHKNFQZVVMFWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.556453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8359313
• LogD (pH = 7.4): 0.9103935
• Log P: 2.06173
• 摩尔折射率: 111.556 cm^3
• 极化性: 41.19291 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: 2.18
• LOG S: -3.81
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6