1-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 770903
• 分子式: C12H19N7OS
• 平均质量: 309.39056
• 单一同位素质量: 309.13717926
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C12H19N7OS/c1-8(2)9-7-10(18(3)15-9)11(20)13-5-6-21-12-14-16-17-19(12)4/h7-8H,5-6H2,1-4H3,(H,13,20)
• InChIKey: QUFPWYTYWBKSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.422499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0042073
• LogD (pH = 7.4): 1.0042831
• Log P: 1.0042841
• 摩尔折射率: 106.6079 cm^3
• 极化性: 30.450077 Å^3

Provided by Chembridge

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.33