N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 460512
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(CNC(=O)C(Cn2nccc2)C)cccn1)N(C)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H21N5O/c1-12(11-20-9-5-8-18-20)15(21)17-10-13-6-4-7-16-14(13)19(2)3/h4-9,12H,10-11H2,1-3H3,(H,17,21)
• InChIKey: FFESWGDESGXMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.223708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5390359
• LogD (pH = 7.4): 1.2566458
• Log P: 1.2851237
• 摩尔折射率: 94.2366 cm^3
• 极化性: 31.069984 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.54
• LOG S: -1.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6