1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(1H-pyrazol-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 574189
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(Cc1n[nH]cc1)CC2)CC1CC1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)CC1CC1)Cc1cc[nH]n1
• InChI: InChI=1S/C24H28N4O/c1-17-4-2-3-5-19(17)12-20-13-21-15-27(16-22-8-10-25-26-22)11-9-23(21)28(24(20)29)14-18-6-7-18/h2-5,8,10,13,18H,6-7,9,11-12,14-16H2,1H3,(H,25,26)
• InChIKey: HZIRDZZNIYHGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(1H-pyrazol-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-(1H-pyrazol-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-(1H-pyrazol-3-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.190832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1754346
• LogD (pH = 7.4): 2.991688
• Log P: 3.023625
• 摩尔折射率: 118.5065 cm^3
• 极化性: 44.349907 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6