5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 561162
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC=C(c2cn(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C21H21N7O/c1-15-4-2-3-5-19(15)27-12-17(11-23-27)16-6-8-26(9-7-16)13-18-10-20(29)28-21(25-18)22-14-24-28/h2-6,10-12,14H,7-9,13H2,1H3,(H,22,24,25)
• InChIKey: PIZDBNXFUHXCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2235925
• LogD (pH = 7.4): 2.5175393
• Log P: 2.6374056
• 摩尔折射率: 116.1951 cm^3
• 极化性: 42.113747 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.7
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 4