3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase编号: 847595
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1[nH]c(c(c1CCC(=O)NCCNc1cnccc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-11-12(2)19-20-14(11)5-6-15(21)18-9-8-17-13-4-3-7-16-10-13/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: LKEUOFVRKOUYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.2933655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14347675
• LogD (pH = 7.4): 0.41482005
• Log P: 0.42020547
• 摩尔折射率: 84.2659 cm^3
• 极化性: 30.919275 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.18
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7