1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 531133
• 分子式: C19H23ClN4O4
• 平均质量: 406.86332
• 单一同位素质量: 406.14078292
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23ClN4O4/c1-13(25)23-6-3-7-24(9-8-23)19(26)17-10-14(21-22-17)12-28-18-5-4-15(27-2)11-16(18)20/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: QFEYYMZTQKDLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.082692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0284102
• LogD (pH = 7.4): 1.0275438
• Log P: 1.0284226
• 摩尔折射率: 105.6532 cm^3
• 极化性: 39.96804 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.96
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4