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

• ChemBase编号: 469591
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccco1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H23N5O3/c1-17-21(15-27-24(31)23-8-4-13-33-23)19-9-12-29(16-18(19)14-26-17)25(32)20-6-2-3-7-22(20)30-11-5-10-28-30/h2-8,10-11,13-14H,9,12,15-16H2,1H3,(H,27,31)
• InChIKey: OEVAGYPMMMBBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7233027
• LogD (pH = 7.4): 1.8914785
• Log P: 1.8941523
• 摩尔折射率: 124.6269 cm^3
• 极化性: 46.636436 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.78
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5