[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 764111
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(CC)nn(c1Cl)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22ClN5O/c1-4-11-25(12-15-16(5-2)22-24(3)18(15)20)13-17-21-19(23-26-17)14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3
• InChIKey: HKFCLCJOYNJCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9609468
• LogD (pH = 7.4): 4.1005406
• Log P: 4.102645
• 摩尔折射率: 126.6579 cm^3
• 极化性: 39.872765 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.12
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8