2-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 780916
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H27N7O2/c1-4-26-14(3)17(13(2)23-26)22-16(27)12-24-8-10-25(11-9-24)19-15(18(20)28)6-5-7-21-19/h5-7H,4,8-12H2,1-3H3,(H2,20,28)(H,22,27)
• InChIKey: DRSRQGDNLKBNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.424304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.117481925
• LogD (pH = 7.4): 0.17849736
• Log P: 0.18371937
• 摩尔折射率: 121.5268 cm^3
• 极化性: 40.01758 Å^3
• 极化表面积: 109.38 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: 2
• Log P: -0.86
• LOG S: -2.59
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6