2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 601562
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H25N5O2/c1-26(12-19-15-5-3-2-4-6-18(15)24-25-19)11-14-10-20(27)16-9-13(21(22)28)7-8-17(16)23-14/h7-10H,2-6,11-12H2,1H3,(H2,22,28)(H,23,27)(H,24,25)
• InChIKey: OXBPKIRSGOGNML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.593139
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.164213
• LogD (pH = 7.4): 2.4628205
• Log P: 2.4718897
• 摩尔折射率: 108.9516 cm^3
• 极化性: 42.146328 Å^3
• 极化表面积: 108.13 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: 5
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 5