N-ethyl-N-[2-(3-methylphenoxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 552402
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c2ncc(C(=O)N(CCOc3cc(ccc3)C)CC)cc2)cnnc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)n1cnnc1)CCOc1cccc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-23(9-10-26-17-6-4-5-15(2)11-17)19(25)16-7-8-18(20-12-16)24-13-21-22-14-24/h4-8,11-14H,3,9-10H2,1-2H3
• InChIKey: NFFKFAGSUZMROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9646063
• LogD (pH = 7.4): 1.9650099
• Log P: 1.9650152
• 摩尔折射率: 111.593 cm^3
• 极化性: 37.211548 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7