N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 503291
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(NC(=O)N2C(c3c(CC2)ccc(c3)OC)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCc2c(C1C)cc(cc2)OC)C
• InChI: InChI=1S/C20H28N4O2/c1-6-16-18(7-2)22-23(4)19(16)21-20(25)24-11-10-14-8-9-15(26-5)12-17(14)13(24)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,21,25)
• InChIKey: ODURUWIDIWBYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-7-methoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6546943
• LogD (pH = 7.4): 3.6550703
• Log P: 3.6550753
• 摩尔折射率: 115.2126 cm^3
• 极化性: 39.02538 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4