1-({[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 725526
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1(c2c(cc(NC(=O)NC3(C(=O)NC)CCCCC3)cc2)Cl)ncnc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C17H21ClN6O2/c1-19-15(25)17(7-3-2-4-8-17)23-16(26)22-12-5-6-14(13(18)9-12)24-11-20-10-21-24/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,25)(H2,22,23,26)
• InChIKey: GMTAKRCFYUIKTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042423
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0264697
• LogD (pH = 7.4): 2.0265634
• Log P: 2.0265646
• 摩尔折射率: 100.6925 cm^3
• 极化性: 37.84553 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4