2-[methyl(1H-pyrazol-3-ylmethyl)amino]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 374093
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1n[nH]cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C13H19N5O2/c1-8-11(9(2)18(4)16-8)12(13(19)20)17(3)7-10-5-6-14-15-10/h5-6,12H,7H2,1-4H3,(H,14,15)(H,19,20)
• InChIKey: BUEYKRVXPVJGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1H-pyrazol-3-ylmethyl)amino]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [methyl(1H-pyrazol-3-ylmethyl)amino](trimethylpyrazol-4-yl)acetic acid
• 别名: [methyl(1H-pyrazol-3-ylmethyl)amino](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3981593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5608852
• LogD (pH = 7.4): -2.8050668
• Log P: -1.345246
• 摩尔折射率: 86.853 cm^3
• 极化性: 28.263523 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.08
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5