[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 457279
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-7-9-25(10-8-24)12-17-13-26(14-18(17)15-27)21(28)20-11-19(22-23-20)16-5-3-2-4-6-16/h2-6,11,17-18,27H,7-10,12-15H2,1H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: RNAVMNNMWOAXBX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.4315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4579425
• LogD (pH = 7.4): -0.7122269
• Log P: 0.16144113
• 摩尔折射率: 111.1798 cm^3
• 极化性: 43.399433 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -2.05
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5