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

• ChemBase编号: 420974
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)CCCC(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-25-18-6-4-17(5-7-18)23-14-16(13-21-23)15-8-11-22(12-9-15)10-2-3-19(20)24/h4-8,13-14H,2-3,9-12H2,1H3,(H2,20,24)
• InChIKey: VXVPBEXESLDCRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3775995
• LogD (pH = 7.4): 0.37805906
• Log P: 1.4752818
• 摩尔折射率: 99.6558 cm^3
• 极化性: 38.333866 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: 2.19
• LOG S: -3.55
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7