N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 416448
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N4O/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)20-11-16-10-17-12-19-7-8-22(17)21-16/h1-4,10,15,19H,5-9,11-12H2,(H,20,23)
• InChIKey: LLEUNEMWNCUCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48932973
• LogD (pH = 7.4): 1.178998
• Log P: 1.6056081
• 摩尔折射率: 100.6493 cm^3
• 极化性: 34.491165 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3