2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-N-(1-methylpiperidin-4-yl)formamido}acetic acid

• ChemBase编号: 735136
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CC(=O)O)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCN(CC1)C)CC(=O)O)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)9-13-10-15(20(4)18-13)17(24)21(11-16(22)23)14-5-7-19(3)8-6-14/h10,12,14H,5-9,11H2,1-4H3,(H,22,23)
• InChIKey: XNKDAYFFCMZREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-N-(1-methylpiperidin-4-yl)formamido}acetic acid
• IUPAC传统名: {1-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)formamido}acetic acid
• 别名: N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(1-methyl-4-piperidinyl)glycine

理论计算性质

JChem

• Acid pKa: 3.3832269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0448115
• LogD (pH = 7.4): -2.0710561
• Log P: -2.043758
• 摩尔折射率: 103.6144 cm^3
• 极化性: 35.10568 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.21
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6