N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 621778
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(C(C(=O)NCc2c(N3CCN(C(=O)C)CC3)nccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N6O2/c1-3-17(25-9-5-8-22-25)19(27)21-14-16-6-4-7-20-18(16)24-12-10-23(11-13-24)15(2)26/h4-9,17H,3,10-14H2,1-2H3,(H,21,27)
• InChIKey: IYBWLTCTDALHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.098111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009461005
• LogD (pH = 7.4): 0.6474063
• Log P: 0.6704253
• 摩尔折射率: 114.3019 cm^3
• 极化性: 38.93628 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.87
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6