5-(2-chloro-4-methoxyphenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 550265
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H18ClN5O3/c1-26-14-3-4-17(15(19)8-14)27-11-12-7-16(22-21-12)18(25)23-9-13(10-23)24-6-2-5-20-24/h2-8,13H,9-11H2,1H3,(H,21,22)
• InChIKey: DODBIYGFBBPYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0121396
• LogD (pH = 7.4): 2.0113862
• Log P: 2.0122721
• 摩尔折射率: 111.1601 cm^3
• 极化性: 37.786163 Å^3
• 极化表面积: 85.27 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: 0.31
• LOG S: -3.6
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6