{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 405239
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CN(Cc1cc(Cn2nccc2)c(cc1)OC)C)C(C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)19-21-18(26-22-19)13-23(3)11-15-6-7-17(25-4)16(10-15)12-24-9-5-8-20-24/h5-10,14H,11-13H2,1-4H3
• InChIKey: AHPFFFUQFLGRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2661026
• LogD (pH = 7.4): 3.1494577
• Log P: 3.1879592
• 摩尔折射率: 112.9614 cm^3
• 极化性: 38.206833 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.66
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8