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

• ChemBase编号: 840751
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1n2c(cc1CN1CCN(C3Cc4c(CC3)cccc4)CC1)CNCC2
• Canonical SMILES: c1ccc2c(c1)CCC(C2)N1CCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C21H29N5/c1-2-4-18-13-20(6-5-17(18)3-1)25-11-9-24(10-12-25)16-19-14-21-15-22-7-8-26(21)23-19/h1-4,14,20,22H,5-13,15-16H2
• InChIKey: YSPQJFODYFFTCD-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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]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): -2.8999796
• LogD (pH = 7.4): 0.4909346
• Log P: 2.1352777
• 摩尔折射率: 117.1369 cm^3
• 极化性: 40.998802 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.25
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3