2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({1-[(4-methylphenyl)amino]cyclohexyl}formamido)acetic acid

• ChemBase编号: 459603
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(NC(=O)C2(Nc3ccc(cc3)C)CCCCC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCCC1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C21H28N4O3/c1-13-7-9-16(10-8-13)23-21(11-5-4-6-12-21)20(28)22-18(19(26)27)17-14(2)24-25-15(17)3/h7-10,18,23H,4-6,11-12H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)
• InChIKey: IHICQSBWJAZILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({1-[(4-methylphenyl)amino]cyclohexyl}formamido)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({1-[(4-methylphenyl)amino]cyclohexyl}formamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[({1-[(4-methylphenyl)amino]cyclohexyl}carbonyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0410557
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.2840819
• LogD (pH = 7.4): -0.3015879
• Log P: 2.429522
• 摩尔折射率: 109.0216 cm^3
• 极化性: 40.737656 Å^3
• 极化表面积: 107.11 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: 4
• 质子供体: 4
• Log P: 3.17
• LOG S: -4.71
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6