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

• ChemBase编号: 395664
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1n2c(cc1CN1CCC(N3Cc4c(CC3)cccc4)CC1)CNCC2
• Canonical SMILES: c1ccc2c(c1)CN(CC2)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-2-4-18-15-25(11-5-17(18)3-1)20-6-9-24(10-7-20)16-19-13-21-14-22-8-12-26(21)23-19/h1-4,13,20,22H,5-12,14-16H2
• InChIKey: BJWJUXOYFGYHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0837326
• LogD (pH = 7.4): -0.028734157
• Log P: 1.5219673
• 摩尔折射率: 117.5117 cm^3
• 极化性: 41.074486 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: 1.19
• LOG S: -1.77
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3