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

• ChemBase编号: 379104
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1nccn1CCCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NC(=O)C1CCCC1)NCCCn1ccnn1
• InChI: InChI=1S/C19H26N6O2/c1-14-7-8-16(22-18(26)15-5-2-3-6-15)13-17(14)23-19(27)20-9-4-11-25-12-10-21-24-25/h7-8,10,12-13,15H,2-6,9,11H2,1H3,(H,22,26)(H2,20,23,27)
• InChIKey: PXWIWTKRCVJCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4298093
• LogD (pH = 7.4): 2.4298162
• Log P: 2.429817
• 摩尔折射率: 117.2146 cm^3
• 极化性: 38.85762 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: 2.4
• LOG S: -3.95
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7