N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 429254
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-21(9-12-8-13(10-24-2)20-19-12)17(23)14-7-11-5-3-4-6-15(11)18-16(14)22/h7-8H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZQIGWJWEPUJXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.901235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09918091
• LogD (pH = 7.4): 0.09909708
• Log P: 0.09922051
• 摩尔折射率: 92.3815 cm^3
• 极化性: 34.11507 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.44
• LOG S: -2.54
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5