1-[(4-methylphenyl)amino]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 476078
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(ncnn1CCC)C(NC(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)C1(CCCC1)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N5O/c1-4-13-25-18(21-14-22-25)16(3)23-19(26)20(11-5-6-12-20)24-17-9-7-15(2)8-10-17/h7-10,14,16,24H,4-6,11-13H2,1-3H3,(H,23,26)
• InChIKey: CVGWFLNDXAEUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.916774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.423105
• LogD (pH = 7.4): 3.4240723
• Log P: 3.4240856
• 摩尔折射率: 116.3331 cm^3
• 极化性: 39.406498 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: 3.26
• LOG S: -4.57
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7