N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 601296
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O/c1-14-8-7-10-16-18(12-15(2)23-21(14)16)22(27)26(3)13-20-17-9-5-4-6-11-19(17)24-25-20/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,24,25)
• InChIKey: HOWPLUCVIQUOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8407872
• LogD (pH = 7.4): 3.84468
• Log P: 3.84473
• 摩尔折射率: 108.3763 cm^3
• 极化性: 41.724724 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3