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

• ChemBase编号: 852429
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-25-18-4-2-15(3-5-18)13-23-14-17(12-21-23)16-6-9-22(10-7-16)11-8-19(20)24/h2-6,12,14H,7-11,13H2,1H3,(H2,20,24)
• InChIKey: LBZKTFPFOKZZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5390863
• LogD (pH = 7.4): 0.22587612
• Log P: 1.2531353
• 摩尔折射率: 110.0551 cm^3
• 极化性: 37.576057 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.97
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7