{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 840985
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(C(=O)N2C(C=CC2)CO)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: OCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C17H18ClN3O4/c1-24-13-4-5-16(14(18)8-13)25-10-11-7-15(20-19-11)17(23)21-6-2-3-12(21)9-22/h2-5,7-8,12,22H,6,9-10H2,1H3,(H,19,20)
• InChIKey: KDDVXAHPPJRDKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.066893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6197921
• LogD (pH = 7.4): 1.6188934
• Log P: 1.6198047
• 摩尔折射率: 94.7786 cm^3
• 极化性: 35.44412 Å^3
• 极化表面积: 87.68 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: -0.07
• LOG S: -3.1
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6