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

• ChemBase编号: 747216
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CC=C(CC2)C)c(c(c1)C)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C16H20N6O/c1-11-4-6-21(7-5-11)16(23)18-15-9-14(8-12(2)13(15)3)22-10-17-19-20-22/h4,8-10H,5-7H2,1-3H3,(H,18,23)
• InChIKey: DENAALAPCDTMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.276743
• LogD (pH = 7.4): 2.2767425
• Log P: 2.2767432
• 摩尔折射率: 93.795 cm^3
• 极化性: 33.441765 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.24
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2