N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 326531
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(c2ncc(C(=O)N(Cc3cc(F)ccc3)C(COC)C)cc2)cnnc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(nc1)n1cnnc1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H20FN5O2/c1-14(11-27-2)25(10-15-4-3-5-17(20)8-15)19(26)16-6-7-18(21-9-16)24-12-22-23-13-24/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: LRCGOZXYOQYDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-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): 1.6871042
• LogD (pH = 7.4): 1.6875056
• Log P: 1.6875107
• 摩尔折射率: 111.5423 cm^3
• 极化性: 37.00197 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: 0.57
• LOG S: -2.38
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7