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

• ChemBase编号: 345745
• 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(C(C(=O)N)C)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)C(C(=O)N)C
• InChI: InChI=1S/C19H24N4O2/c1-14(19(20)24)22-9-7-16(8-10-22)17-11-21-23(13-17)12-15-3-5-18(25-2)6-4-15/h3-7,11,13-14H,8-10,12H2,1-2H3,(H2,20,24)
• InChIKey: XZEXEIVGBJRWJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.728333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22515775
• LogD (pH = 7.4): 1.4785221
• Log P: 1.5848868
• 摩尔折射率: 109.8496 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6