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

• ChemBase编号: 469432
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1nc(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c1-19-15-20(2)32(30-19)13-10-27(34)31-12-9-24-22(18-31)16-28-21(3)25(24)17-29-26(33)11-14-35-23-7-5-4-6-8-23/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,29,33)
• InChIKey: VWDYMQVAOLJRBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2901648
• LogD (pH = 7.4): 1.4613217
• Log P: 1.4640336
• 摩尔折射率: 146.0377 cm^3
• 极化性: 51.490604 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.04
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9