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

• ChemBase编号: 389015
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1C1CCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1C1CCCCC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O/c19-13-7-6-11(10-14(13)20)15-22-17(18(8-9-18)16(21)25)24(23-15)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,21,25)
• InChIKey: NUCFEBOYFXFGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.923624
• LogD (pH = 7.4): 3.9236288
• Log P: 3.9236288
• 摩尔折射率: 110.8739 cm^3
• 极化性: 33.99816 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4