2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 420525
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(C(=O)O)N(CCCn2nc(cc2C)C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(CCCn1nc(cc1C)C)C)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-13-7-8-17(25-5)16(11-13)18(19(23)24)21(4)9-6-10-22-15(3)12-14(2)20-22/h7-8,11-12,18H,6,9-10H2,1-5H3,(H,23,24)
• InChIKey: LKYGASRPIYIGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2559699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15173484
• LogD (pH = 7.4): -0.15531547
• Log P: -0.14984193
• 摩尔折射率: 109.534 cm^3
• 极化性: 37.54103 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8