3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 439190
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)Cc2cnccc2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15(27)19-12-20(25-24-19)22(28)26(14-16-6-5-11-23-13-16)21-10-4-8-17-7-2-3-9-18(17)21/h2-3,5-7,9,11-13,21H,4,8,10,14H2,1H3,(H,24,25)
• InChIKey: GYISIUBQJKEHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.824347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5847433
• LogD (pH = 7.4): 2.5230994
• Log P: 2.658988
• 摩尔折射率: 107.7756 cm^3
• 极化性: 40.4079 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5