6,7-dimethoxy-N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 701541
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(NC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)n(ncc1)C(CCC)C
• Canonical SMILES: CCCC(n1nccc1NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C20H28N4O3/c1-5-6-14(2)24-19(7-9-21-24)22-20(25)23-10-8-15-11-17(26-3)18(27-4)12-16(15)13-23/h7,9,11-12,14H,5-6,8,10,13H2,1-4H3,(H,22,25)
• InChIKey: OOESLXHHMVZARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-N-[2-(pentan-2-yl)pyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6,7-dimethoxy-N-[1-(1-methylbutyl)-1H-pyrazol-5-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0313447
• LogD (pH = 7.4): 3.0314054
• Log P: 3.0314069
• 摩尔折射率: 116.6888 cm^3
• 极化性: 39.87174 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.56
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6