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

• ChemBase编号: 725283
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-3-6-17-11-18(22-21-17)19(24)20-14(2)12-23-10-9-15-7-4-5-8-16(15)13-23/h4-5,7-8,11,14H,3,6,9-10,12-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JGPDRKAAKBXBJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48067707
• LogD (pH = 7.4): 2.2075067
• Log P: 2.7478032
• 摩尔折射率: 97.7775 cm^3
• 极化性: 36.780666 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.97
• LOG S: -3.26
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6