3-(4-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)propanamide

• ChemBase编号: 422895
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(cn(nc1)Cc1cc(Cl)ccc1)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O/c19-17-3-1-2-14(10-17)12-23-13-16(11-21-23)15-4-7-22(8-5-15)9-6-18(20)24/h1-4,10-11,13H,5-9,12H2,(H2,20,24)
• InChIKey: UXUVNODOLIFASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7773701
• LogD (pH = 7.4): 0.9875924
• Log P: 2.0148513
• 摩尔折射率: 108.3967 cm^3
• 极化性: 36.923737 Å^3
• 极化表面积: 64.15 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: 0.85
• LOG S: -2.44
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6