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

• ChemBase编号: 649896
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-3-6-17-13-18(22(2)21-17)19(24)20-10-12-23-11-9-15-7-4-5-8-16(15)14-23/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,20,24)
• InChIKey: CPJSSPBIEBRUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49093822
• LogD (pH = 7.4): 2.11658
• Log P: 2.454904
• 摩尔折射率: 108.5747 cm^3
• 极化性: 36.699444 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: 1.8
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6