3,5-dimethyl-1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 649129
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(C2CN(C2)CC2(c3ccccc3)COCC2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-10-16(2)22(20-15)18-11-21(12-18)13-19(8-9-23-14-19)17-6-4-3-5-7-17/h3-7,10,18H,8-9,11-14H2,1-2H3
• InChIKey: ZUCKWGXNABWJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-{1-[(3-phenyltetrahydrofuran-3-yl)methyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2598299
• LogD (pH = 7.4): 1.9109339
• Log P: 2.2838545
• 摩尔折射率: 103.4545 cm^3
• 极化性: 35.591164 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4