3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 753688
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-23-15-20(14-22-23)18-6-10-24(11-7-18)12-9-21(26)25-13-8-17-4-2-3-5-19(17)16-25/h2-6,14-15H,7-13,16H2,1H3
• InChIKey: MBOIJHGNMLARIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 2-{3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8715057
• LogD (pH = 7.4): 0.8960456
• Log P: 1.8980472
• 摩尔折射率: 116.6949 cm^3
• 极化性: 39.85814 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4