3-(3-chlorophenyl)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 427137
• 分子式: C25H24ClN5O
• 平均质量: 445.94396
• 单一同位素质量: 445.16693809
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cn(nc1)C)c1cc(Cl)ccc1)Cc1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1cccnc1)Cc1cnn(c1)C
• InChI: InChI=1S/C25H24ClN5O/c1-29-14-19(13-28-29)15-30-9-7-24-21(17-30)11-23(20-5-2-6-22(26)10-20)25(32)31(24)16-18-4-3-8-27-12-18/h2-6,8,10-14H,7,9,15-17H2,1H3
• InChIKey: LXPDUZQVVYXOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-6-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0299027
• LogD (pH = 7.4): 2.4382305
• Log P: 2.5768404
• 摩尔折射率: 139.921 cm^3
• 极化性: 48.3186 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5