(3S)-N-tert-butyl-2-[3-(1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 385005
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)CCc1c[nH]nc1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)CCc1c[nH]nc1)NC(C)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)23-19(26)17-10-15-6-4-5-7-16(15)13-24(17)18(25)9-8-14-11-21-22-12-14/h4-7,11-12,17H,8-10,13H2,1-3H3,(H,21,22)(H,23,26)/t17-/m0/s1
• InChIKey: WGMFMXDLHOGSND-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9250078
• LogD (pH = 7.4): 1.9251487
• Log P: 1.9251506
• 摩尔折射率: 101.5462 cm^3
• 极化性: 38.67023 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5