1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine

• ChemBase编号: 655842
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2nn3c(c2)CNCCC3)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)Cc2nn3c(c2)CNCCC3)n2c(n1)ncn2
• InChI: InChI=1S/C18H25N9/c1-14-9-17(27-18(22-14)20-13-21-27)25-7-5-24(6-8-25)12-15-10-16-11-19-3-2-4-26(16)23-15/h9-10,13,19H,2-8,11-12H2,1H3
• InChIKey: YJUIBBRFCTZEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5939028
• LogD (pH = 7.4): -1.2897692
• Log P: -0.011032978
• 摩尔折射率: 126.9441 cm^3
• 极化性: 38.916298 Å^3
• 极化表面积: 79.41 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.19
• 极化表面积: 79.41 Å^2
• 可自由旋转的化学键: 3