1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 742351
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N7/c1-2-16-14-19(27-17(22-16)7-10-21-27)25-12-8-15(9-13-25)20-24-23-18-6-4-3-5-11-26(18)20/h7,10,14-15H,2-6,8-9,11-13H2,1H3
• InChIKey: ONKGKIZDOOWGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.456883
• LogD (pH = 7.4): 2.4589138
• Log P: 2.4589398
• 摩尔折射率: 117.5165 cm^3
• 极化性: 39.38283 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3