3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 857497
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-4-20-16(2)21(25-24-20)22(28)26(3)15-17-9-12-27(13-10-17)14-11-18-7-5-6-8-19(18)23/h5-8,17H,4,9-15H2,1-3H3,(H,24,25)
• InChIKey: OEYVUAXSGYHWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7269335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57128614
• LogD (pH = 7.4): 2.3140802
• Log P: 3.483994
• 摩尔折射率: 112.6074 cm^3
• 极化性: 41.889946 Å^3
• 极化表面积: 52.23 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: 3.11
• LOG S: -4.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6