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

• ChemBase编号: 523946
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N5O4/c1-4-20-12-23(31(3)30-20)27(34)29-14-22-17(2)28-13-19-15-32(10-9-21(19)22)26(33)8-6-18-5-7-24-25(11-18)36-16-35-24/h5,7,11-13H,4,6,8-10,14-16H2,1-3H3,(H,29,34)
• InChIKey: PPDGPZZSPDBDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-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-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-({7-[3-(1,3-benzodioxol-5-yl)propanoyl]-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: 14.596457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8049062
• LogD (pH = 7.4): 1.9731473
• Log P: 1.9758219
• 摩尔折射率: 146.2929 cm^3
• 极化性: 51.246544 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -6.18
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6