N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 381145
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(nccc1CCC(=O)N(CCn1nccc1)C)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)CCc1ccnn1C
• InChI: InChI=1S/C13H19N5O/c1-16(10-11-18-9-3-7-15-18)13(19)5-4-12-6-8-14-17(12)2/h3,6-9H,4-5,10-11H2,1-2H3
• InChIKey: ZXOAAUPGDIXXCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11725503
• LogD (pH = 7.4): 0.11750377
• Log P: 0.117506936
• 摩尔折射率: 95.5095 cm^3
• 极化性: 27.570528 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.14
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6