1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 576914
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1c(n(nc1)CC)C)C)C(F)(F)F
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H22F3N5O/c1-5-23-12(4)13(8-21-23)15(25)20-7-10(2)9-24-14(16(17,18)19)6-11(3)22-24/h6,8,10H,5,7,9H2,1-4H3,(H,20,25)
• InChIKey: CPEMMOMXLCOVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.729478
• LogD (pH = 7.4): 1.7298703
• Log P: 1.7298756
• 摩尔折射率: 111.5517 cm^3
• 极化性: 32.079514 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6