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

• ChemBase编号: 833880
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1cc2CN(CCc2cc1)CCCn1nccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)CCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-20(19-4-1-13-26-19)22-18-6-5-16-7-12-23(15-17(16)14-18)9-3-11-24-10-2-8-21-24/h2,5-6,8,10,14,19H,1,3-4,7,9,11-13,15H2,(H,22,25)
• InChIKey: DEMTVAXXRFPLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.007966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78564143
• LogD (pH = 7.4): 0.98657906
• Log P: 1.9254143
• 摩尔折射率: 114.3708 cm^3
• 极化性: 38.78255 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6