2-{4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 763771
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N)CC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)CN1CCC(=CC1)c1cnn(c1)c1cccc(c1C)Cl
• InChI: InChI=1S/C17H19ClN4O/c1-12-15(18)3-2-4-16(12)22-10-14(9-20-22)13-5-7-21(8-6-13)11-17(19)23/h2-5,9-10H,6-8,11H2,1H3,(H2,19,23)
• InChIKey: WIWRFPGPEAHCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide
• IUPAC传统名: 2-{4-[1-(3-chloro-2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}acetamide
• 别名: 2-[4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.34
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.02

JChem

• 摩尔折射率: 93.5842 cm^3
• 极化性: 35.759808 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.852324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1542715
• LogD (pH = 7.4): 2.1693916
• Log P: 2.2247453