N-{1-[(4-methylphenyl)methyl]cyclopropyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 396730
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c2nc(C(=O)NC3(CC3)Cc3ccc(cc3)C)ccc2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-14-5-7-15(8-6-14)11-19(9-10-19)23-18(25)16-3-2-4-17(22-16)24-12-20-21-13-24/h2-8,12-13H,9-11H2,1H3,(H,23,25)
• InChIKey: SSBAHLHCAJECGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5286975
• LogD (pH = 7.4): 2.528798
• Log P: 2.5287993
• 摩尔折射率: 107.4919 cm^3
• 极化性: 35.802216 Å^3
• 极化表面积: 72.7 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: 1.8
• LOG S: -3.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5