3-ethyl-N-{[7-(3-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 393507
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(OC)ccc3)CC2)cnc1C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cc(nn1C)CC)C
• InChI: InChI=1S/C25H29N5O3/c1-5-19-12-23(29(3)28-19)24(31)27-14-22-16(2)26-13-18-15-30(10-9-21(18)22)25(32)17-7-6-8-20(11-17)33-4/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,27,31)
• InChIKey: OIVKRSYUVQFNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[7-(3-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-{[7-(3-methoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-{[7-(3-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.36877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5992919
• LogD (pH = 7.4): 1.7675089
• Log P: 1.770183
• 摩尔折射率: 138.3368 cm^3
• 极化性: 47.387444 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4