3-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 857511
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)C(NCCC(=O)Nc1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-15(16-12-22-24(14-16)18-7-3-2-4-8-18)21-11-9-19(25)23-17-6-5-10-20-13-17/h2-8,10,12-15,21H,9,11H2,1H3,(H,23,25)
• InChIKey: IBLRMOHNLRETPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[1-(1-phenylpyrazol-4-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90687525
• LogD (pH = 7.4): 0.7751565
• Log P: 1.9656137
• 摩尔折射率: 98.9909 cm^3
• 极化性: 38.037884 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.78
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7