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

• ChemBase编号: 460614
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(noc1CN(Cc1oc(c2n[nH]cc2)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(n1)C(C)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H19N5O2/c1-10(2)15-17-14(22-19-15)9-20(3)8-11-4-5-13(21-11)12-6-7-16-18-12/h4-7,10H,8-9H2,1-3H3,(H,16,18)
• InChIKey: ICQXLWOCPFOOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.207278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8132615
• LogD (pH = 7.4): 2.5709002
• Log P: 2.5979066
• 摩尔折射率: 83.7022 cm^3
• 极化性: 32.161537 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.13
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6