N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 845336
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C21H24N4O/c1-13-8-9-15-17(11-14(2)22-19(15)10-13)21(26)25(3)12-20-16-6-4-5-7-18(16)23-24-20/h8-11H,4-7,12H2,1-3H3,(H,23,24)
• InChIKey: XRYIIFPDSDDPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3907835
• LogD (pH = 7.4): 3.400042
• Log P: 3.4001613
• 摩尔折射率: 103.7753 cm^3
• 极化性: 39.878326 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: 3.29
• LOG S: -4.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3