N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 554311
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: n1n(c(c(c1C)CCC(=O)NCCSc1[nH]nnc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCSc1[nH]nnc1
• InChI: InChI=1S/C13H20N6OS/c1-9-11(10(2)19(3)17-9)4-5-12(20)14-6-7-21-13-8-15-18-16-13/h8H,4-7H2,1-3H3,(H,14,20)(H,15,16,18)
• InChIKey: DRBZWZWCKXEZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 7.563901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40777546
• LogD (pH = 7.4): 0.19435291
• Log P: 0.4139395
• 摩尔折射率: 95.6789 cm^3
• 极化性: 31.462774 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7