(3S,4S)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol

• ChemBase编号: 618145
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(CN2C[C@H](N3Cc4c(CC3)cccc4)[C@H](C2)O)ccn1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)cccc2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23-17-25(15-21-10-12-24-27(21)20-8-2-1-3-9-20)16-22(23)26-13-11-18-6-4-5-7-19(18)14-26/h1-10,12,22-23,28H,11,13-17H2/t22-,23-/m0/s1
• InChIKey: HQNBFEOURBVYSC-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06812812
• LogD (pH = 7.4): 1.8425593
• Log P: 2.9613755
• 摩尔折射率: 112.4449 cm^3
• 极化性: 43.900166 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.36
• LOG S: -2.94
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4