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

• ChemBase编号: 737378
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)Nc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-13-15(12-21-23)14-5-8-24(9-6-14)10-7-19(25)22-16-3-4-18(26-2)17(20)11-16/h3-5,11-13H,6-10H2,1-2H3,(H,22,25)
• InChIKey: WFTJHEQHWOPUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2869047
• LogD (pH = 7.4): 1.4870671
• Log P: 2.3739514
• 摩尔折射率: 116.7024 cm^3
• 极化性: 39.464493 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6