N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 616109
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(cn(nc1)C)C(NC(=O)C1(Nc2ccc(cc2)C)CCCC1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-4-18(16-13-21-24(3)14-16)22-19(25)20(11-5-6-12-20)23-17-9-7-15(2)8-10-17/h7-10,13-14,18,23H,4-6,11-12H2,1-3H3,(H,22,25)
• InChIKey: MRDHZMIOWXQBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5274923
• LogD (pH = 7.4): 3.5284295
• Log P: 3.5284417
• 摩尔折射率: 113.0083 cm^3
• 极化性: 38.445724 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6