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

• ChemBase编号: 458115
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H22N6O/c1-5-13-11(2)19-21(12(13)3)7-6-17-15(23)14-10-18-22-9-8-20(4)16(14)22/h8-10H,5-7H2,1-4H3,(H,17,23)
• InChIKey: QCBNFPWMEXNYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.235487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6756269
• LogD (pH = 7.4): 1.678128
• Log P: 1.6781605
• 摩尔折射率: 111.0022 cm^3
• 极化性: 32.82442 Å^3
• 极化表面积: 69.15 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.75
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5