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

• ChemBase编号: 718870
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c([nH]nc1C)C)CCN(C(C(=O)O)c1ccc(n2nccc2)cc1)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(14(2)22-21-13)9-12-23(3)18(19(25)26)15-5-7-16(8-6-15)24-11-4-10-20-24/h4-8,10-11,18H,9,12H2,1-3H3,(H,21,22)(H,25,26)
• InChIKey: JVKAIGMJDIGUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9230671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39302084
• LogD (pH = 7.4): -0.3933434
• Log P: -0.39228013
• 摩尔折射率: 101.5885 cm^3
• 极化性: 38.49133 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -6.28
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7