2-methoxy-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 605663
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1cc(ncc1)OC)C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-10-15(12(3)20(5)18-10)11(2)19(4)16(21)13-7-8-17-14(9-13)22-6/h7-9,11H,1-6H3
• InChIKey: WMCLGWYVERTSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[1-(trimethylpyrazol-4-yl)ethyl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3881752
• LogD (pH = 7.4): 1.3901663
• Log P: 1.3901918
• 摩尔折射率: 97.2256 cm^3
• 极化性: 32.00743 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4