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

• ChemBase编号: 381173
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C25H27N5O4/c1-4-30-21(9-15(2)28-30)25(32)29-8-7-19-18(13-29)11-26-16(3)20(19)12-27-24(31)17-5-6-22-23(10-17)34-14-33-22/h5-6,9-11H,4,7-8,12-14H2,1-3H3,(H,27,31)
• InChIKey: NZKCZDZOZSTHGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0364547
• LogD (pH = 7.4): 1.2046856
• Log P: 1.2073599
• 摩尔折射率: 137.7622 cm^3
• 极化性: 47.364418 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.77
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4