N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 422725
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-13-7-8-18-16(9-13)17(10-14(2)22-18)20(26)25(6)12-15-11-19(24-23-15)21(3,4)5/h7-11H,12H2,1-6H3,(H,23,24)
• InChIKey: BILCHWAAMOGFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.413275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9475985
• LogD (pH = 7.4): 3.9531777
• Log P: 3.9532492
• 摩尔折射率: 104.9552 cm^3
• 极化性: 40.691654 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.33