N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 315248
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C19H23N5O/c1-21-8-9-24-18(21)17(11-20-24)19(25)23(3)13-16-10-14-6-4-5-7-15(14)12-22(16)2/h4-9,11,16H,10,12-13H2,1-3H3
• InChIKey: NYRDBHWAXFXNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06543189
• LogD (pH = 7.4): 1.7644954
• Log P: 2.2261074
• 摩尔折射率: 109.1346 cm^3
• 极化性: 37.020615 Å^3
• 极化表面积: 45.78 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: 0
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 45.78 Å^2
• 可自由旋转的化学键: 3