1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 494038
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1nnc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-26-14-19(21(25-26)17-8-3-2-4-9-17)16-27-12-7-10-18(15-27)22-24-23-20-11-5-6-13-28(20)22/h2-6,8-9,11,13-14,18H,7,10,12,15-16H2,1H3
• InChIKey: ZBPWCAYNWYXKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5158019
• LogD (pH = 7.4): 1.0065534
• Log P: 2.7501047
• 摩尔折射率: 124.4458 cm^3
• 极化性: 43.311913 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.4
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4