N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 330487
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O/c1-13-6-8-16(9-7-13)21-19(10-4-5-11-19)18(24)20-12-17-14(2)22-23-15(17)3/h6-9,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: BATCQNMZUNIPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.874121
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7928216
• LogD (pH = 7.4): 2.796552
• Log P: 2.7965996
• 摩尔折射率: 98.5907 cm^3
• 极化性: 36.5251 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.99
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5