4-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 664463
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(on2)CC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCC(=CC1)c1cnn(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3/c1-2-20-22-19(23-28-20)12-24-7-5-14(6-8-24)15-10-21-25(11-15)16-3-4-17-18(9-16)27-13-26-17/h3-5,9-11H,2,6-8,12-13H2,1H3
• InChIKey: BSQDVMHMVFVQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.707377
• LogD (pH = 7.4): 3.0400665
• Log P: 3.04649
• 摩尔折射率: 105.4053 cm^3
• 极化性: 39.86272 Å^3
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.1
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 5