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

• ChemBase编号: 399132
• 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)cn(nc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-23-7-9-24(10-8-23)12-18-13-25(14-19(18)16-27)21(28)17-11-22-26(15-17)20-5-3-2-4-6-20/h2-6,11,15,18-19,27H,7-10,12-14,16H2,1H3/t18-,19-/m1/s1
• InChIKey: GKUJHRDIQCZKGY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]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): -2.6011562
• LogD (pH = 7.4): -0.8453978
• Log P: 0.2584222
• 摩尔折射率: 111.2124 cm^3
• 极化性: 42.71436 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