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

• ChemBase编号: 396231
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)Nc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22-11-14(10-20-22)13-5-7-23(8-6-13)12-18(24)21-15-3-4-17(25-2)16(19)9-15/h3-5,9-11H,6-8,12H2,1-2H3,(H,21,24)
• InChIKey: CHFHFBDIKFHMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.200507
• LogD (pH = 7.4): 2.096975
• Log P: 2.1369386
• 摩尔折射率: 112.003 cm^3
• 极化性: 37.627007 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5