(3S)-N-tert-butyl-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 851493
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1[nH]nc(c1)C)NC(C)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-15(22-21-12)18(25)23-11-14-8-6-5-7-13(14)10-16(23)17(24)20-19(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,20,24)(H,21,22)/t16-/m0/s1
• InChIKey: BNSJTRGPWRUWMZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(5-methyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.829084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.551608
• LogD (pH = 7.4): 1.5502114
• Log P: 1.5517879
• 摩尔折射率: 97.3628 cm^3
• 极化性: 36.54533 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: 0.46
• LOG S: -2.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3