2-ethyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 671284
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(C(=O)NCc2cn(nc2)CCC)Cc2c(C1)cccc2)CC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C1Cc2ccccc2CN1CC
• InChI: InChI=1S/C19H26N4O/c1-3-9-23-13-15(12-21-23)11-20-19(24)18-10-16-7-5-6-8-17(16)14-22(18)4-2/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,20,24)
• InChIKey: FKBPZRPRJAALDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.299521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7925262
• LogD (pH = 7.4): 2.254641
• Log P: 2.4496756
• 摩尔折射率: 107.9963 cm^3
• 极化性: 37.06475 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6