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

• ChemBase编号: 436608
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H22N6O2/c1-11-5-6-14(21(11)2)16-20-19-15(24-16)9-17-12(10-23-4)13-7-8-18-22(13)3/h5-8,12,17H,9-10H2,1-4H3
• InChIKey: XNKMBICIKIASFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21168877
• LogD (pH = 7.4): 0.11301429
• Log P: 0.11921956
• 摩尔折射率: 113.4501 cm^3
• 极化性: 34.708496 Å^3
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.03
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 7