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

• ChemBase编号: 730427
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)Nc2cc(NC(=O)C)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-15(26)22-18-4-3-5-19(12-18)23-20(27)8-11-25-9-6-16(7-10-25)17-13-21-24(2)14-17/h3-6,12-14H,7-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: DIGGUJFTRMQCEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5078217
• LogD (pH = 7.4): 0.265888
• Log P: 1.1652883
• 摩尔折射率: 120.2974 cm^3
• 极化性: 39.93064 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6