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

• ChemBase编号: 368815
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1nn(c(c1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-17-13-23(28-29(17)3)25(32)30-11-9-21-19(16-30)14-26-18(2)22(21)15-27-24(31)10-12-33-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,27,31)
• InChIKey: IYFVQWDUOOSRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.490285
• LogD (pH = 7.4): 1.6584274
• Log P: 1.6611006
• 摩尔折射率: 137.5464 cm^3
• 极化性: 47.60782 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: 1.84
• LOG S: -5.82
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7