1-ethyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 845250
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C(C)C
• InChI: InChI=1S/C18H22FN5O/c1-5-24-16(9-14(22-24)11(2)3)18(25)23(4)10-17-20-13-7-6-12(19)8-15(13)21-17/h6-9,11H,5,10H2,1-4H3,(H,20,21)
• InChIKey: VCFMFGQVGYAACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.427619
• LogD (pH = 7.4): 2.5750368
• Log P: 2.5773993
• 摩尔折射率: 105.3187 cm^3
• 极化性: 36.273617 Å^3
• 极化表面积: 66.81 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: 1.64
• LOG S: -3.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5