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

• ChemBase编号: 533398
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c2c3c(ccn2)cccc3)ncc(c1)C1=CCN(CC1)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c22-20(27)6-3-11-25-12-8-16(9-13-25)18-14-24-26(15-18)21-19-5-2-1-4-17(19)7-10-23-21/h1-2,4-5,7-8,10,14-15H,3,6,9,11-13H2,(H2,22,27)
• InChIKey: WJAUAJPAPZAEBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.249666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8453266
• LogD (pH = 7.4): 0.9121589
• Log P: 1.999215
• 摩尔折射率: 107.7994 cm^3
• 极化性: 41.780243 Å^3
• 极化表面积: 77.04 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: 1.85
• LOG S: -3.42
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6