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

• ChemBase编号: 626541
• 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(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c1-24(2)20(27)15-25-11-8-16(9-12-25)18-13-23-26(14-18)21-19-6-4-3-5-17(19)7-10-22-21/h3-8,10,13-14H,9,11-12,15H2,1-2H3
• InChIKey: FLMXACABQYCFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51626766
• LogD (pH = 7.4): 1.8038994
• Log P: 1.9208932
• 摩尔折射率: 108.1384 cm^3
• 极化性: 41.780243 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4