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

• ChemBase编号: 751348
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c22-21(26)6-3-9-24-10-7-16(8-11-24)19-14-23-25(15-19)20-12-17-4-1-2-5-18(17)13-20/h1-2,4-5,7,14-15,20H,3,6,8-13H2,(H2,22,26)
• InChIKey: WBMBGDQSVISNKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.288942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7811287
• LogD (pH = 7.4): 0.9714653
• Log P: 2.0877845
• 摩尔折射率: 116.0817 cm^3
• 极化性: 39.703754 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6