dimethyl[2-(3-{3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 369252
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1C)c1cc(c2cc(c3nn(cc3)CCN(C)C)ccc2)ncc1
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1nccc(c1)c1onc(n1)C)C
• InChI: InChI=1S/C21H22N6O/c1-15-23-21(28-25-15)18-7-9-22-20(14-18)17-6-4-5-16(13-17)19-8-10-27(24-19)12-11-26(2)3/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: YAFAQUZZPZWCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(3-{3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(3-{3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]phenyl}pyrazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(3-{3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.486366
• LogD (pH = 7.4): 2.2326868
• Log P: 3.5549412
• 摩尔折射率: 130.6941 cm^3
• 极化性: 44.15974 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.51
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6