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

• ChemBase编号: 394422
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-3-10-23-15(2)18(13-21-23)19(24)20-9-12-22-11-8-16-6-4-5-7-17(16)14-22/h4-7,13H,3,8-12,14H2,1-2H3,(H,20,24)
• InChIKey: UDUQGWCXOWZMAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3676717
• LogD (pH = 7.4): 1.9957601
• Log P: 2.33732
• 摩尔折射率: 109.3001 cm^3
• 极化性: 36.69985 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: 2.8
• LOG S: -3.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6