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

• ChemBase编号: 655359
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1n(cc(c1)CCN(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-22(10-8-13-11-20-23(2)12-13)17(18(24)25)15-5-3-14(4-6-15)16-7-9-19-21-16/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,19,21)(H,24,25)
• InChIKey: UTRIYGMGJUGSST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.4027 cm^3
• 极化性: 37.39733 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
• Acid pKa: 0.748139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8137304
• LogD (pH = 7.4): -0.8155273
• Log P: -0.8135812

Provided by Chembridge

• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.36