6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 514705
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccc(cn1)C(=O)N)Cl)C
• InChI: InChI=1S/C17H23ClN6O/c1-3-14-13(16(18)22(2)21-14)11-23-6-8-24(9-7-23)15-5-4-12(10-20-15)17(19)25/h4-5,10H,3,6-9,11H2,1-2H3,(H2,19,25)
• InChIKey: OUBGNDXTHGSAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47662503
• LogD (pH = 7.4): 1.4150069
• Log P: 1.4591292
• 摩尔折射率: 111.312 cm^3
• 极化性: 37.115074 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.96
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5