2-(2-methoxyphenyl)-N-(1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 847968
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC)C
• InChI: InChI=1S/C23H28N4O3/c1-4-8-20-11-7-9-17(2)27(20)23(29)16-26-15-19(14-24-26)25-22(28)13-18-10-5-6-12-21(18)30-3/h4-7,9-10,12,14-15,17,20H,1,8,11,13,16H2,2-3H3,(H,25,28)/t17-,20-/m1/s1
• InChIKey: BVICBWUKSIRYPL-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-(1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-(1-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}pyrazol-4-yl)acetamide
• 别名: N-(1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.703778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5744653
• LogD (pH = 7.4): 2.574462
• Log P: 2.5744827
• 摩尔折射率: 129.821 cm^3
• 极化性: 44.382545 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.47
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7