1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-[3-(1H-pyrazol-1-yl)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 389151
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccc(cc1)O)c1cc(n2nccc2)ccc1)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C28H28N4O2/c33-25-9-7-20(8-10-25)17-30-14-11-27-23(19-30)16-26(28(34)31(27)18-21-5-6-21)22-3-1-4-24(15-22)32-13-2-12-29-32/h1-4,7-10,12-13,15-16,21,33H,5-6,11,14,17-19H2
• InChIKey: IFJCIYZSRVBKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-[3-(1H-pyrazol-1-yl)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-[3-(pyrazol-1-yl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(4-hydroxybenzyl)-3-[3-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.493628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6675804
• LogD (pH = 7.4): 3.2759025
• Log P: 3.6009655
• 摩尔折射率: 136.0417 cm^3
• 极化性: 51.693455 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.02
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6