N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 545672
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC=C(CC2)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(=CC2)C)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N6O2/c1-11-4-6-21(7-5-11)16(23)17-13-8-14(10-15(9-13)24-3)22-12(2)18-19-20-22/h4,8-10H,5-7H2,1-3H3,(H,17,23)
• InChIKey: NDCVTKDHUJJJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.783543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2152935
• LogD (pH = 7.4): 1.2152921
• Log P: 1.2152938
• 摩尔折射率: 94.6165 cm^3
• 极化性: 34.211758 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3