1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-ethylpiperazine

• ChemBase编号: 777222
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C18H23ClN4O3/c1-3-12-10-23(7-6-20-12)18(24)16-8-13(21-22-16)11-26-17-5-4-14(25-2)9-15(17)19/h4-5,8-9,12,20H,3,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: ILGLIMDWDLYIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16219214
• LogD (pH = 7.4): 1.570958
• Log P: 2.297618
• 摩尔折射率: 100.1647 cm^3
• 极化性: 38.390965 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.09
• LOG S: -2.89
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6