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

• ChemBase编号: 478565
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c12c(n(c(=O)c(c1)c1ccc(n3nccc3)cc1)CCC)CCN(C2)Cc1sc(nc1)C
• Canonical SMILES: CCCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1)n1cccn1)Cc1cnc(s1)C
• InChI: InChI=1S/C25H27N5OS/c1-3-11-29-24-9-13-28(17-22-15-26-18(2)32-22)16-20(24)14-23(25(29)31)19-5-7-21(8-6-19)30-12-4-10-27-30/h4-8,10,12,14-15H,3,9,11,13,16-17H2,1-2H3
• InChIKey: KBULOHXSODJEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-propyl-3-[4-(1H-pyrazol-1-yl)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-propyl-3-[4-(pyrazol-1-yl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-propyl-3-[4-(1H-pyrazol-1-yl)phenyl]-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): 1.2907013
• LogD (pH = 7.4): 2.733633
• Log P: 2.9175808
• 摩尔折射率: 130.8246 cm^3
• 极化性: 49.492523 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.08
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4