N-[2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 353911
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C21H26N4O3/c1-3-25-14(2)18(12-22-25)21(27)24-9-8-15-6-7-17(11-16(15)13-24)23-20(26)19-5-4-10-28-19/h6-7,11-12,19H,3-5,8-10,13H2,1-2H3,(H,23,26)
• InChIKey: SMCRKECIHRKHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7011276
• LogD (pH = 7.4): 1.7011696
• Log P: 1.7011718
• 摩尔折射率: 120.2564 cm^3
• 极化性: 40.1156 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4