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

• ChemBase编号: 555315
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1n(c(c(c1C)CCC(=O)NCCn1nnc(c1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCn1nnc(c1)C
• InChI: InChI=1S/C14H22N6O/c1-10-9-20(18-16-10)8-7-15-14(21)6-5-13-11(2)17-19(4)12(13)3/h9H,5-8H2,1-4H3,(H,15,21)
• InChIKey: QOPIBGOMWXLEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20863722
• LogD (pH = 7.4): 0.21113114
• Log P: 0.21116303
• 摩尔折射率: 103.271 cm^3
• 极化性: 30.159235 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.72
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6