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

• ChemBase编号: 685908
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCC(N2CCCC2)c2occc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H23N7O2/c1-14-22-23-24-26(14)16-8-6-15(7-9-16)21-19(27)20-13-17(18-5-4-12-28-18)25-10-2-3-11-25/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,20,21,27)
• InChIKey: DZSAHNUANWMUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.550184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.867348
• LogD (pH = 7.4): 0.88730663
• Log P: 1.5305046
• 摩尔折射率: 108.1038 cm^3
• 极化性: 39.913857 Å^3
• 极化表面积: 101.11 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: 1.82
• LOG S: -3.54
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 6