1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 520102
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)C2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-13(2)24(22-12)15-10-23(11-15)19(25)17-9-20-21-18(17)14-5-4-6-16(8-14)26-3/h4-9,15H,10-11H2,1-3H3,(H,20,21)
• InChIKey: SFMURDMKPDUALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.601958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8968589
• LogD (pH = 7.4): 1.8992761
• Log P: 1.8995812
• 摩尔折射率: 110.2794 cm^3
• 极化性: 38.16275 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4