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

• ChemBase编号: 630460
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2n(C(CN3Cc4c(CC3)cccc4)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N6/c1-16(14-25-9-6-17-4-2-3-5-18(17)15-25)26-10-8-23-21(26)20-12-19-13-22-7-11-27(19)24-20/h2-5,8,10,12,16,22H,6-7,9,11,13-15H2,1H3
• InChIKey: DLTYECSXVSQWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]propyl}-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): -2.4763937
• LogD (pH = 7.4): 1.0929382
• Log P: 2.4233387
• 摩尔折射率: 129.0591 cm^3
• 极化性: 41.76211 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.65
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4