2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 740713
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H17N5O2/c1-20-6-7-22-16(20)13(9-19-22)17(24)21-10-12-5-3-2-4-11(12)8-14(21)15(18)23/h2-7,9,14H,8,10H2,1H3,(H2,18,23)
• InChIKey: QOUMPYFKMUOVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0306926
• LogD (pH = 7.4): 1.0306927
• Log P: 1.0306927
• 摩尔折射率: 99.0974 cm^3
• 极化性: 33.050636 Å^3
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.21
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2