2-chloro-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 716835
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6O/c1-25-13-15(12-23-25)14-26-10-7-16(8-11-26)27-19(6-9-22-27)24-20(28)17-4-2-3-5-18(17)21/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,24,28)
• InChIKey: CVWKQVJDOGLLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.209942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054701228
• LogD (pH = 7.4): 1.7033898
• Log P: 2.3654656
• 摩尔折射率: 133.5201 cm^3
• 极化性: 41.572838 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5