3-methoxy-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 570622
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(ncc1)CC1=CCCN(C1)C)NC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccnn1CC1=CCCN(C1)C
• InChI: InChI=1S/C18H22N4O2/c1-21-10-4-5-14(12-21)13-22-17(8-9-19-22)20-18(23)15-6-3-7-16(11-15)24-2/h3,5-9,11H,4,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: GXPOTTHCCKGESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-methoxy-N-{2-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrazol-3-yl}benzamide
• 别名: 3-methoxy-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.508535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1543665
• LogD (pH = 7.4): 0.5926963
• Log P: 1.740299
• 摩尔折射率: 107.0995 cm^3
• 极化性: 35.70957 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: 2.32
• LOG S: -3.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5