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

• ChemBase编号: 674648
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nccnc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1nccnc1
• InChI: InChI=1S/C15H21N5O/c1-11-14(12(2)20(3)19-11)4-5-15(21)18-7-6-13-10-16-8-9-17-13/h8-10H,4-7H2,1-3H3,(H,18,21)
• InChIKey: QOQOMOOYFFOJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16382396
• LogD (pH = 7.4): -0.16133122
• Log P: -0.16129933
• 摩尔折射率: 91.8061 cm^3
• 极化性: 30.645123 Å^3
• 极化表面积: 72.7 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: -0.38
• LOG S: -2.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6