(3E)-2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid

• ChemBase编号: 537885
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c([nH]nc1C)C)CCN(C(/C=C/C(C)(C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C(N(CCc1c(C)n[nH]c1C)C)/C=C/C(C)(C)C
• InChI: InChI=1S/C16H27N3O2/c1-11-13(12(2)18-17-11)8-10-19(6)14(15(20)21)7-9-16(3,4)5/h7,9,14H,8,10H2,1-6H3,(H,17,18)(H,20,21)/b9-7+
• InChIKey: SBOGSYQKZLYNOX-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid
• IUPAC传统名: (3E)-2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid
• 别名: (3E)-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]-5,5-dimethylhex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.4976355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05338618
• LogD (pH = 7.4): -0.053727377
• Log P: -0.052182093
• 摩尔折射率: 87.0751 cm^3
• 极化性: 32.634228 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -6.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7