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

• ChemBase编号: 494631
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n2c(cc1CN1CC(OCc3ccccc3)CCC1)CNCC2
• Canonical SMILES: c1ccc(cc1)COC1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N4O/c1-2-5-16(6-3-1)15-24-19-7-4-9-22(14-19)13-17-11-18-12-20-8-10-23(18)21-17/h1-3,5-6,11,19-20H,4,7-10,12-15H2
• InChIKey: YLVHSGQSVGHFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-{[3-(benzyloxy)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7526501
• LogD (pH = 7.4): 1.2880309
• Log P: 1.8738617
• 摩尔折射率: 107.0057 cm^3
• 极化性: 37.348476 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.48
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5