1-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 397440
• 分子式: C13H17N9O
• 平均质量: 315.33378
• 单一同位素质量: 315.15560621
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2nnn[nH]2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1[nH]nnn1)C)C
• InChI: InChI=1S/C13H17N9O/c1-7-12(8(2)21(3)17-7)9-5-10(22(4)18-9)13(23)14-6-11-15-19-20-16-11/h5H,6H2,1-4H3,(H,14,23)(H,15,16,19,20)
• InChIKey: DOHIJHMAFYJWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-(1H-tetrazol-5-ylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1174736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9608896
• LogD (pH = 7.4): -2.3621714
• Log P: -1.0225846
• 摩尔折射率: 108.423 cm^3
• 极化性: 31.351688 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.61
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4