methyl 5-cyano-2-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 337510
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N5O2/c1-11-14(17(23)24-2)8-13(9-18)16(20-11)22-7-3-4-12(10-22)15-5-6-19-21-15/h5-6,8,12H,3-4,7,10H2,1-2H3,(H,19,21)
• InChIKey: CYDCYJHCTWPFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 14.356856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9075311
• LogD (pH = 7.4): 1.9079895
• Log P: 1.9079955
• 摩尔折射率: 91.3103 cm^3
• 极化性: 33.422764 Å^3
• 极化表面积: 94.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 94.9 Å^2
• 可自由旋转的化学键: 4