4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1-methyl-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 693580
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2cc(F)ccc2)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O3/c1-12(2)17-19(26)23(3)7-8-24(17)18(25)16-10-14(21-22-16)11-27-15-6-4-5-13(20)9-15/h4-6,9-10,12,17H,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: WTZUMBRJBRKQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1-methyl-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-isopropyl-1-methylpiperazin-2-one
• 别名: 4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-isopropyl-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.067605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9938922
• LogD (pH = 7.4): 1.992995
• Log P: 1.9939048
• 摩尔折射率: 98.6356 cm^3
• 极化性: 37.044174 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5