2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 651042
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(onc1C)C)CN1CC=C(c2cn(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(=CC1)c1cnn(c1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-14-18(15(2)25-22-14)13-23-9-6-16(7-10-23)17-11-21-24(12-17)19-5-3-4-8-20-19/h3-6,8,11-12H,7,9-10,13H2,1-2H3
• InChIKey: KIYVBODKHVHHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC传统名: 2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• 别名: 2-(4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.064470574
• LogD (pH = 7.4): 1.766032
• Log P: 2.2329736
• 摩尔折射率: 99.7838 cm^3
• 极化性: 36.614956 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4