1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 477147
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H28N4O/c1-24-19-12-5-3-10-17(19)20(23-24)21(26)22-13-7-15-25-14-6-9-16-8-2-4-11-18(16)25/h2,4,8,11H,3,5-7,9-10,12-15H2,1H3,(H,22,26)
• InChIKey: JOVNPTUZGUCDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2404974
• LogD (pH = 7.4): 3.5266037
• Log P: 3.5318022
• 摩尔折射率: 117.3718 cm^3
• 极化性: 39.196285 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5