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

• ChemBase编号: 725002
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1n2c(cc1CN1CCN(CC3CN(CCC3)C)CC1)CNCC2
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H32N6/c1-21-5-2-3-16(13-21)14-22-7-9-23(10-8-22)15-17-11-18-12-19-4-6-24(18)20-17/h11,16,19H,2-10,12-15H2,1H3
• InChIKey: ARHRKWBZRFTZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[(1-methyl-3-piperidinyl)methyl]-1-piperazinyl}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): -6.765651
• LogD (pH = 7.4): -2.519893
• Log P: 0.10688272
• 摩尔折射率: 110.3588 cm^3
• 极化性: 38.59907 Å^3
• 极化表面积: 39.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: 0.37
• 极化表面积: 39.57 Å^2
• 可自由旋转的化学键: 4