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

• ChemBase编号: 528091
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)ccc1C)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1cc(ccc1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-7-8-16(23-18(26)15-5-3-4-6-15)9-17(13)24-19(27)22-14(2)10-25-12-20-11-21-25/h7-9,11-12,14-15H,3-6,10H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: CSKGRTQJOKLLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4805503
• LogD (pH = 7.4): 2.480785
• Log P: 2.4807882
• 摩尔折射率: 117.5851 cm^3
• 极化性: 38.852924 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6