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

• ChemBase编号: 317568
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H29N7/c1-2-4-18-21-22-19(25(18)8-3-1)15-5-9-24(10-6-15)14-16-12-17-13-20-7-11-26(17)23-16/h12,15,20H,1-11,13-14H2
• InChIKey: OHIPEAXSEARTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -3.2375011
• LogD (pH = 7.4): -0.11955093
• Log P: 0.50752586
• 摩尔折射率: 114.981 cm^3
• 极化性: 38.992516 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.89
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3