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

• ChemBase编号: 598317
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)COc3c(Cl)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C25H28ClN5O3/c1-4-18-11-22(30(3)29-18)25(33)28-13-20-16(2)27-12-17-14-31(10-9-19(17)20)24(32)15-34-23-8-6-5-7-21(23)26/h5-8,11-12H,4,9-10,13-15H2,1-3H3,(H,28,33)
• InChIKey: JKZQSOFYESXYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4018345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0237155
• LogD (pH = 7.4): 2.1919537
• Log P: 2.194628
• 摩尔折射率: 141.97 cm^3
• 极化性: 49.51635 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.53
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6