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

• ChemBase编号: 720398
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2nn3c(c2)CNCC3)CCC1
• Canonical SMILES: C1CN(Cc2nn3c(c2)CNCC3)CC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H23N7/c1-2-8-24-17(5-1)20-21-18(24)14-4-3-7-23(12-14)13-15-10-16-11-19-6-9-25(16)22-15/h1-2,5,8,10,14,19H,3-4,6-7,9,11-13H2
• InChIKey: HZHMHJZQKQHUDI-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}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9841118
• LogD (pH = 7.4): -0.6906474
• Log P: 0.105325855
• 摩尔折射率: 110.3159 cm^3
• 极化性: 36.81132 Å^3
• 极化表面积: 63.28 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: 0.15
• LOG S: -2.09
• 极化表面积: 63.28 Å^2
• 可自由旋转的化学键: 3