2-(5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 818773
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1oc(cc1)c1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H21N5O/c1-14(2)24-13-21-22-19(24)12-23(3)11-16-8-9-18(25-16)17-7-5-4-6-15(17)10-20/h4-9,13-14H,11-12H2,1-3H3
• InChIKey: ZOQBNFJVXPNXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-[5-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-(5-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3895217
• LogD (pH = 7.4): 2.091052
• Log P: 2.1139889
• 摩尔折射率: 98.9016 cm^3
• 极化性: 38.006763 Å^3
• 极化表面积: 70.88 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.18
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 6