1-{1-[(3-methylphenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 684233
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C1(c2nc(nn2Cc2cc(ccc2)C)c2cnccc2)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1C1(CC1)C(=O)N)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-13-4-2-5-14(10-13)12-24-18(19(7-8-19)17(20)25)22-16(23-24)15-6-3-9-21-11-15/h2-6,9-11H,7-8,12H2,1H3,(H2,20,25)
• InChIKey: ZSEDIKGXFALXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylphenyl)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(3-methylphenyl)methyl]-5-(pyridin-3-yl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[1-(3-methylbenzyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.817133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9183109
• LogD (pH = 7.4): 2.9249809
• Log P: 2.9250667
• 摩尔折射率: 116.9238 cm^3
• 极化性: 36.596058 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.98
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5