3-cyclohexyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 412376
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(OC)ccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-15-8-5-9-16(10-15)26-17-12-23(13-17)20(24)18-11-21-22-19(18)14-6-3-2-4-7-14/h5,8-11,14,17H,2-4,6-7,12-13H2,1H3,(H,21,22)
• InChIKey: QTGNVJMABGCPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• 别名: 3-cyclohexyl-4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.173887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1948044
• LogD (pH = 7.4): 3.1948411
• Log P: 3.194915
• 摩尔折射率: 99.1275 cm^3
• 极化性: 37.811993 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5