5-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 367032
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-13-15(11-20-22(13)16-5-3-4-7-18-16)17(23)19-8-6-14-12-21(2)9-10-24-14/h3-5,7,11,14H,6,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: DJTSPMCUEVKBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0643545
• LogD (pH = 7.4): 0.42037672
• Log P: 0.62959796
• 摩尔折射率: 93.3303 cm^3
• 极化性: 34.83601 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5