N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 650632
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nc(nn1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N8O/c1-25-16(11-15(22-25)14-9-5-6-10-19-14)20-17(27)12-26-23-18(21-24-26)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,27)
• InChIKey: MFQOTBANGXKRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7176294
• LogD (pH = 7.4): 2.717654
• Log P: 2.7176557
• 摩尔折射率: 133.3901 cm^3
• 极化性: 38.762802 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.52
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5