1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 517870
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(C2CN(C2)Cc2cc(Cn3nccc3)c(cc2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O/c1-15-9-16(2)25(22-15)19-13-23(14-19)11-17-5-6-20(26-3)18(10-17)12-24-8-4-7-21-24/h4-10,19H,11-14H2,1-3H3
• InChIKey: AENLYHJYFWHDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2230178
• LogD (pH = 7.4): 2.2937746
• Log P: 2.358059
• 摩尔折射率: 125.0147 cm^3
• 极化性: 39.013138 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.39
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6