2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 739881
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H30N6O/c1-8-24-13(3)17(12(2)22-24)19-16(25)11-23(7)10-14-9-15(21-20-14)18(4,5)6/h9H,8,10-11H2,1-7H3,(H,19,25)(H,20,21)
• InChIKey: IWXQHDKUQUPBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.425965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6068
• LogD (pH = 7.4): 2.086268
• Log P: 2.097619
• 摩尔折射率: 114.2146 cm^3
• 极化性: 38.042084 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.59
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7