N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 333241
• 分子式: C13H21N7OS
• 平均质量: 323.41714
• 单一同位素质量: 323.15282933
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H21N7OS/c1-9-11(10(2)19(3)16-9)5-6-12(21)14-7-8-22-13-15-17-18-20(13)4/h5-8H2,1-4H3,(H,14,21)
• InChIKey: JHJYYCMTNFUMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.154698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4625361
• LogD (pH = 7.4): 0.46502444
• Log P: 0.46505624
• 摩尔折射率: 111.3311 cm^3
• 极化性: 32.402225 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: 0.28
• LOG S: -3.11
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7