2-[3-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-(4-methyl-1-propyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 481117
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(c2nn(CC(=O)Nc3c(cnn3CCC)C)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccn(n1)CC(=O)Nc1c(C)cnn1CCC
• InChI: InChI=1S/C19H27N7O/c1-5-8-24-12-16(15(4)22-24)17-7-10-25(23-17)13-18(27)21-19-14(3)11-20-26(19)9-6-2/h7,10-12H,5-6,8-9,13H2,1-4H3,(H,21,27)
• InChIKey: SWQIVCKOQXTLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-(4-methyl-1-propyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(3-methyl-1-propylpyrazol-4-yl)pyrazol-1-yl]-N-(4-methyl-2-propylpyrazol-3-yl)acetamide
• 别名: 2-(3'-methyl-1'-propyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-(4-methyl-1-propyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5764265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6945326
• LogD (pH = 7.4): 2.6949248
• Log P: 2.69493
• 摩尔折射率: 139.3255 cm^3
• 极化性: 40.598156 Å^3
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 8