6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 730215
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1[nH]nc(c1)CC(C)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)C
• InChI: InChI=1S/C28H36N6O2/c1-20(2)16-23-18-25(31-30-23)28(36)33-13-8-26-22(19-33)17-24(21-6-9-29-10-7-21)27(35)34(26)15-14-32-11-4-3-5-12-32/h6-7,9-10,17-18,20H,3-5,8,11-16,19H2,1-2H3,(H,30,31)
• InChIKey: NARCZIDWQIQHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.760495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83770216
• LogD (pH = 7.4): 0.9489118
• Log P: 1.6972507
• 摩尔折射率: 144.0233 cm^3
• 极化性: 53.715244 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.58
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6