N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 386097
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c2ncc(C(=O)NCCCSCc3cc(ccc3)C)cc2)cnnc1
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H21N5OS/c1-15-4-2-5-16(10-15)12-26-9-3-8-20-19(25)17-6-7-18(21-11-17)24-13-22-23-14-24/h2,4-7,10-11,13-14H,3,8-9,12H2,1H3,(H,20,25)
• InChIKey: IGAWIYFTUCJTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{3-[(3-methylbenzyl)thio]propyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.418668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.368995
• LogD (pH = 7.4): 2.3694077
• Log P: 2.369413
• 摩尔折射率: 117.8946 cm^3
• 极化性: 39.586914 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8