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

• ChemBase编号: 598033
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(cn(nc1)CCC(C)C)C(N(Cc1c2c(ncc1)cccc2)C)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N(Cc1ccnc2c1cccc2)C)C(=O)O)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)9-11-25-14-17(12-23-25)20(21(26)27)24(3)13-16-8-10-22-19-7-5-4-6-18(16)19/h4-8,10,12,14-15,20H,9,11,13H2,1-3H3,(H,26,27)
• InChIKey: VDAKBQZAMYDPRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5628539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79867923
• LogD (pH = 7.4): 0.7826624
• Log P: 0.79929185
• 摩尔折射率: 116.2901 cm^3
• 极化性: 41.87474 Å^3
• 极化表面积: 71.25 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: 3.71
• LOG S: -7.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8