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

• ChemBase编号: 821728
• 分子式: C15H14FN7O
• 平均质量: 327.3163632
• 单一同位素质量: 327.12438632
• SMILES: C1(c2n(nc(n2)Cn2ncnc2)c2cc(F)ccc2)(CC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1(CC1)C(=O)N)Cn1cncn1
• InChI: InChI=1S/C15H14FN7O/c16-10-2-1-3-11(6-10)23-14(15(4-5-15)13(17)24)20-12(21-23)7-22-9-18-8-19-22/h1-3,6,8-9H,4-5,7H2,(H2,17,24)
• InChIKey: UVMFFHDGWZDMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1592432
• LogD (pH = 7.4): 1.159457
• Log P: 1.1594597
• 摩尔折射率: 95.8913 cm^3
• 极化性: 31.400282 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.45
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5