1-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 548574
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccc(c(c1)F)OC)C)CC(C)C
• InChI: InChI=1S/C19H26FN3O2/c1-6-23-17(11-15(22-23)9-12(2)3)19(24)21-13(4)14-7-8-18(25-5)16(20)10-14/h7-8,10-13H,6,9H2,1-5H3,(H,21,24)
• InChIKey: BKVWIVXJQUNQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4417226
• LogD (pH = 7.4): 3.4418027
• Log P: 3.441804
• 摩尔折射率: 107.6416 cm^3
• 极化性: 36.333176 Å^3
• 极化表面积: 56.15 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: 3.36
• LOG S: -4.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7