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

• ChemBase编号: 726485
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O/c1-15-8-10-18(11-9-15)23-21(12-4-5-13-21)20(26)22-14-6-7-19-16(2)24-25-17(19)3/h8-11,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: VJGWAJGLXWSUPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.525485
• LogD (pH = 7.4): 3.5297747
• Log P: 3.5298295
• 摩尔折射率: 107.9467 cm^3
• 极化性: 40.211903 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7