1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 496801
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1n2c(cc1CN1CCC(n3cnnc3)CC1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H21N7/c1-4-19(5-2-13(1)20-10-16-17-11-20)9-12-7-14-8-15-3-6-21(14)18-12/h7,10-11,13,15H,1-6,8-9H2
• InChIKey: OOQBAKLLJGZQOY-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-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 2-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.990939
• LogD (pH = 7.4): -1.9169426
• Log P: -1.3145636
• 摩尔折射率: 93.7271 cm^3
• 极化性: 30.6773 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: -1.75
• LOG S: -0.1
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3