N-(3-{1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 774959
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(cc(nn1C)C1=CCCN(C1)Cc1cc(C#N)ccc1)NC(=O)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)c1nn(c(c1)NC(=O)C)C
• InChI: InChI=1S/C19H21N5O/c1-14(25)21-19-10-18(22-23(19)2)17-7-4-8-24(13-17)12-16-6-3-5-15(9-16)11-20/h3,5-7,9-10H,4,8,12-13H2,1-2H3,(H,21,25)
• InChIKey: WCPGZFUWCNPNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(5-{1-[(3-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}-2-methylpyrazol-3-yl)acetamide
• 别名: N-{3-[1-(3-cyanobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]-1-methyl-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.576158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09242537
• LogD (pH = 7.4): 1.6077167
• Log P: 2.071701
• 摩尔折射率: 110.4516 cm^3
• 极化性: 36.877583 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4