[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 624285
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-23-9-11-24(12-10-23)13-17-14-25(15-18(17)16-27)21(28)19-5-2-3-6-20(19)26-8-4-7-22-26/h2-8,17-18,27H,9-16H2,1H3/t17-,18-/m1/s1
• InChIKey: JBLXUZAWDQWSHW-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6215832
• LogD (pH = 7.4): -0.86981416
• Log P: 0.2584222
• 摩尔折射率: 111.2124 cm^3
• 极化性: 42.71419 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -0.96
• LOG S: -2.49
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5