1-[1-(4-cyanophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 568241
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1ccc(C#N)cc1)C1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1C1(CC1)C(=O)N)C1CCOCC1
• InChI: InChI=1S/C18H19N5O2/c19-11-12-1-3-14(4-2-12)23-17(18(7-8-18)16(20)24)21-15(22-23)13-5-9-25-10-6-13/h1-4,13H,5-10H2,(H2,20,24)
• InChIKey: WYWZMDOEAUVSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyanophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(4-cyanophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(4-cyanophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.752028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8992771
• LogD (pH = 7.4): 1.8992875
• Log P: 1.8992876
• 摩尔折射率: 92.5708 cm^3
• 极化性: 35.30134 Å^3
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.2
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 4