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

• ChemBase编号: 707962
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)Nc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(NC(c1nncn1C1CCCC1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H21N9O/c1-12(16-22-18-10-25(16)14-4-2-3-5-14)20-17(27)21-13-6-8-15(9-7-13)26-11-19-23-24-26/h6-12,14H,2-5H2,1H3,(H2,20,21,27)
• InChIKey: DZHDMEQNKUKOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0042658
• LogD (pH = 7.4): 1.0043697
• Log P: 1.0043712
• 摩尔折射率: 104.3437 cm^3
• 极化性: 37.48143 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5