1-{2,5-dimethylpyrazolo[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: 677179
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(nc(cc1N1CCC(c3n4c(nn3)CCCCC4)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H27N7/c1-14-13-19(27-18(21-14)12-15(2)24-27)25-10-7-16(8-11-25)20-23-22-17-6-4-3-5-9-26(17)20/h12-13,16H,3-11H2,1-2H3
• InChIKey: ZMSPSZQMXBFBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[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-{2,5-dimethylpyrazolo[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-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-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): 1.8873836
• LogD (pH = 7.4): 1.8897439
• Log P: 1.8897741
• 摩尔折射率: 117.4811 cm^3
• 极化性: 39.304382 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2