N-[3-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 841774
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-10-25-13-21-24-17(25)12-20-19(27)23-16-9-5-8-15(11-16)22-18(26)14-6-3-4-7-14/h5,8-9,11,13-14H,2-4,6-7,10,12H2,1H3,(H,22,26)(H2,20,23,27)
• InChIKey: AYAVQYHMRVLKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.127182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8293365
• LogD (pH = 7.4): 1.8294526
• Log P: 1.8294549
• 摩尔折射率: 107.2385 cm^3
• 极化性: 38.856556 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7