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

• ChemBase编号: 623697
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC=C(CC2)C)c(cc1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C16H20N6O/c1-11-6-8-22(9-7-11)16(23)17-14-10-13(5-4-12(14)2)15-18-20-21(3)19-15/h4-6,10H,7-9H2,1-3H3,(H,17,23)
• InChIKey: SMOHUNFZHQBRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0963056
• LogD (pH = 7.4): 3.0963051
• Log P: 3.0963058
• 摩尔折射率: 114.3971 cm^3
• 极化性: 33.440067 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: 2.26
• LOG S: -3.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2