N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 343784
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc2c(nc1)CCCC2)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)CCCC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-25-16(3)19(15(2)23-25)14-24(10-11-27-4)21(26)18-12-17-8-6-7-9-20(17)22-13-18/h12-13H,5-11,14H2,1-4H3
• InChIKey: FUNFQMHJGRHAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.12834
• LogD (pH = 7.4): 2.172244
• Log P: 2.1728332
• 摩尔折射率: 118.8806 cm^3
• 极化性: 40.334297 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7