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

• ChemBase编号: 385570
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C26H25N5O3/c1-18-23(15-28-25(32)24-7-3-12-34-24)22-8-11-30(17-21(22)14-27-18)26(33)20-6-2-5-19(13-20)16-31-10-4-9-29-31/h2-7,9-10,12-14H,8,11,15-17H2,1H3,(H,28,32)
• InChIKey: VDZMXOHDSAOOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)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): 1.7897503
• LogD (pH = 7.4): 1.9579924
• Log P: 1.9606669
• 摩尔折射率: 139.7812 cm^3
• 极化性: 47.72389 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: 1.77
• LOG S: -6.15
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6