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

• ChemBase编号: 535732
• 分子式: C13H21N7OS
• 平均质量: 323.41714
• 单一同位素质量: 323.15282933
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CSc1n(nnn1)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CSc1nnnn1C)C)CC
• InChI: InChI=1S/C13H21N7OS/c1-5-10(6-2)20-11(7-9(3)16-20)14-12(21)8-22-13-15-17-18-19(13)4/h7,10H,5-6,8H2,1-4H3,(H,14,21)
• InChIKey: RIHSFHJMRWLDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7324864
• LogD (pH = 7.4): 1.7330711
• Log P: 1.7330792
• 摩尔折射率: 111.2399 cm^3
• 极化性: 32.47136 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.04
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7