1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 523900
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-12-24-14-21-23-17(24)13-20-18(25)19(10-4-5-11-19)22-16-8-6-15(2)7-9-16/h6-9,14,22H,3-5,10-13H2,1-2H3,(H,20,25)
• InChIKey: YGIVRMPVDQGDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.190434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2576663
• LogD (pH = 7.4): 2.2587214
• Log P: 2.2587354
• 摩尔折射率: 101.8294 cm^3
• 极化性: 37.574795 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7