1-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 722948
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1ccnn1C(C(C)C)C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-7-21-15(10-14(20-21)12(4)5)17(23)19-16-8-9-18-22(16)13(6)11(2)3/h8-13H,7H2,1-6H3,(H,19,23)
• InChIKey: JTDCPYPQBDQGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]pyrazole-3-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.690036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3226118
• LogD (pH = 7.4): 3.3227198
• Log P: 3.3227212
• 摩尔折射率: 115.2336 cm^3
• 极化性: 34.740704 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6