methyl 4-[5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 350205
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(Cc1cn(nc1)C)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O3/c1-4-23(11-13-9-19-22(2)10-13)12-16-20-17(21-26-16)14-5-7-15(8-6-14)18(24)25-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: JPBIPNQPKACIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6500783
• LogD (pH = 7.4): 2.6657784
• Log P: 2.721164
• 摩尔折射率: 120.2448 cm^3
• 极化性: 37.204052 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.55
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8