3-ethyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 697471
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2cc(OC)ccc2)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-4-17-19(25)22(2)8-9-23(17)18(24)16-10-13(20-21-16)12-27-15-7-5-6-14(11-15)26-3/h5-7,10-11,17H,4,8-9,12H2,1-3H3,(H,20,21)
• InChIKey: DLDVDUFXHMWILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-ethyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-ethyl-4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.067899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3285462
• LogD (pH = 7.4): 1.3276496
• Log P: 1.3285588
• 摩尔折射率: 100.4108 cm^3
• 极化性: 38.02743 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6