N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 591576
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C(=O)NC(CN2CCCC2)C(C)(C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(C(C)(C)C)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c1-20(2,3)17(13-25-9-4-5-10-25)23-19(26)16-12-22-24-18(16)14-7-6-8-15(21)11-14/h6-8,11-12,17H,4-5,9-10,13H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: PEFJWWVIHLUSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.682762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32232463
• LogD (pH = 7.4): 1.7751383
• Log P: 3.145614
• 摩尔折射率: 102.0737 cm^3
• 极化性: 39.78709 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6