N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 327186
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNS(=O)(=O)C)c(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C23H27N5O3S/c1-15-11-16(2)28(26-15)20-7-5-18(6-8-20)23(29)27-10-9-21-19(14-27)12-24-17(3)22(21)13-25-32(4,30)31/h5-8,11-12,25H,9-10,13-14H2,1-4H3
• InChIKey: IROKAVQJMCFHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({7-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63509667
• LogD (pH = 7.4): 0.8028017
• Log P: 0.80570143
• 摩尔折射率: 124.9077 cm^3
• 极化性: 48.011333 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.82
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4