1,5-dimethyl-2-phenyl-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 568280
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCCC(C1)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C26H32N4O/c1-20-25(26(31)30(27(20)2)23-11-4-3-5-12-23)19-28-15-8-13-24(18-28)29-16-14-21-9-6-7-10-22(21)17-29/h3-7,9-12,24H,8,13-19H2,1-2H3
• InChIKey: BUDJSXQMAIQOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.018871853
• LogD (pH = 7.4): 1.6755812
• Log P: 3.2910683
• 摩尔折射率: 127.4279 cm^3
• 极化性: 48.605682 Å^3
• 极化表面积: 30.03 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: 2.44
• LOG S: -2.71
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 4