N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 556790
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(c1cc2n(n1)CCNC2)NCCc1c2cccc3c2n(c1C)CCC3
• InChI: InChI=1S/C21H25N5O/c1-14-17(18-6-2-4-15-5-3-10-25(14)20(15)18)7-8-23-21(27)19-12-16-13-22-9-11-26(16)24-19/h2,4,6,12,22H,3,5,7-11,13H2,1H3,(H,23,27)
• InChIKey: LSNOVHMTVQKHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47847405
• LogD (pH = 7.4): 1.9701068
• Log P: 2.1876884
• 摩尔折射率: 118.1321 cm^3
• 极化性: 41.09768 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.99
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 4