N-cyclopropyl-1-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 328404
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1cnn2c1n(C)cc2)C1CC1)C)C
• InChI: InChI=1S/C17H22N6O/c1-11-15(12(2)21(4)19-11)10-22(13-5-6-13)17(24)14-9-18-23-8-7-20(3)16(14)23/h7-9,13H,5-6,10H2,1-4H3
• InChIKey: PYHINEOIVHGUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-1-methyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-cyclopropyl-1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-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): 1.3300921
• LogD (pH = 7.4): 1.3321372
• Log P: 1.3321633
• 摩尔折射率: 113.9915 cm^3
• 极化性: 33.93469 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.12
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4