(3S)-N-tert-butyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 764449
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)(C)C)Cc3c(C2)cccc3)n[nH]c2c1CCC2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1n[nH]c2c1CCC2)NC(C)(C)C
• InChI: InChI=1S/C21H26N4O2/c1-21(2,3)22-19(26)17-11-13-7-4-5-8-14(13)12-25(17)20(27)18-15-9-6-10-16(15)23-24-18/h4-5,7-8,17H,6,9-12H2,1-3H3,(H,22,26)(H,23,24)/t17-/m0/s1
• InChIKey: JWYDUXJKYUCVEF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.833201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6580422
• LogD (pH = 7.4): 2.6580458
• Log P: 2.658046
• 摩尔折射率: 105.4345 cm^3
• 极化性: 39.42489 Å^3
• 极化表面积: 78.09 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: 1.12
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3