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

• ChemBase编号: 857821
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C19H23ClN4O/c1-23-14-17(13-22-23)16-6-9-24(10-7-16)11-8-19(25)21-12-15-2-4-18(20)5-3-15/h2-6,13-14H,7-12H2,1H3,(H,21,25)
• InChIKey: NMIOKSJSLWUKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5334427
• LogD (pH = 7.4): 1.2338539
• Log P: 2.2385273
• 摩尔折射率: 113.2934 cm^3
• 极化性: 38.762077 Å^3
• 极化表面积: 50.16 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: 2.66
• LOG S: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6