N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 416350
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H28N4O3/c1-14-19(15(2)25-24-14)7-8-21(27)26-10-9-16-5-6-18(12-17(16)13-26)23-22(28)20-4-3-11-29-20/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: YWSGNNPDKKZMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -4.9

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.799524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7733653
• LogD (pH = 7.4): 1.776747
• Log P: 1.7767919
• 摩尔折射率: 113.5357 cm^3
• 极化性: 42.15791 Å^3
• 极化表面积: 87.32 Å^2