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

• ChemBase编号: 416268
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(=O)Cn2nc(cc2)C)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cn1ccc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18-8-12-30(28-18)17-25(32)29-11-9-22-20(16-29)14-26-19(2)23(22)15-27-24(31)10-13-33-21-6-4-3-5-7-21/h3-8,12,14H,9-11,13,15-17H2,1-2H3,(H,27,31)
• InChIKey: QLVHKONQMPMFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8557379
• LogD (pH = 7.4): 1.0247748
• Log P: 1.0274596
• 摩尔折射率: 136.1886 cm^3
• 极化性: 47.88968 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8