N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 744809
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1n(c(c(c1C)CCNC(=O)C1(CC1)c1ccc(cc1)F)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O/c1-4-23-14(3)17(13(2)22-23)9-12-21-18(24)19(10-11-19)15-5-7-16(20)8-6-15/h5-8H,4,9-12H2,1-3H3,(H,21,24)
• InChIKey: FSKLPVAJVVFDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.857022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9321024
• LogD (pH = 7.4): 2.9344084
• Log P: 2.934438
• 摩尔折射率: 104.335 cm^3
• 极化性: 35.04134 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6