(3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 362772
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1nn2c(c1)CNCC2)NC(C)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2,3)23-19(27)18-10-14-6-4-5-7-15(14)13-25(18)20(28)17-11-16-12-22-8-9-26(16)24-17/h4-7,11,18,22H,8-10,12-13H2,1-3H3,(H,23,27)/t18-/m0/s1
• InChIKey: QMRDSZJHBKTTPG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39150783
• LogD (pH = 7.4): 1.0995744
• Log P: 1.3167679
• 摩尔折射率: 118.8943 cm^3
• 极化性: 41.025497 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3