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

• ChemBase编号: 501441
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2Cc3c(c(CNC(=O)c4c(occ4)C)c(nc3)C)CC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C29H31N5O3/c1-18-12-19(2)34(32-18)16-22-6-5-7-23(13-22)29(36)33-10-8-26-24(17-33)14-30-20(3)27(26)15-31-28(35)25-9-11-37-21(25)4/h5-7,9,11-14H,8,10,15-17H2,1-4H3,(H,31,35)
• InChIKey: AEHACFAFQWBXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3975954
• LogD (pH = 7.4): 2.5684507
• Log P: 2.5711586
• 摩尔折射率: 154.7946 cm^3
• 极化性: 53.0039 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -7.5
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6