3-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 834105
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1n2c(cc1CN1CCC(CC1)OCc1cnccc1)CNCC2
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H25N5O/c1-2-15(11-19-5-1)14-24-18-3-7-22(8-4-18)13-16-10-17-12-20-6-9-23(17)21-16/h1-2,5,10-11,18,20H,3-4,6-9,12-14H2
• InChIKey: MUKFUODHORTKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[4-(3-pyridinylmethoxy)-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): -3.5840569
• LogD (pH = 7.4): -0.42337382
• Log P: 0.19878633
• 摩尔折射率: 105.0696 cm^3
• 极化性: 36.442684 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: 0.48
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5