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

• ChemBase编号: 822143
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1n2c(cc1CN1CCN(CCc3ncccc3)CC1)CNCC2
• Canonical SMILES: c1ccc(nc1)CCN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6/c1-2-5-20-16(3-1)4-7-22-9-11-23(12-10-22)15-17-13-18-14-19-6-8-24(18)21-17/h1-3,5,13,19H,4,6-12,14-15H2
• InChIKey: IWTORKLEHQWTOY-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-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[2-(pyridin-2-yl)ethyl]piperazine
• 别名: 2-({4-[2-(2-pyridinyl)ethyl]-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): -3.7923167
• LogD (pH = 7.4): -0.44609228
• Log P: 0.40320444
• 摩尔折射率: 106.8214 cm^3
• 极化性: 37.210342 Å^3
• 极化表面积: 49.22 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: -1.53
• LOG S: 0.49
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5