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

• ChemBase编号: 604744
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)n(nc(c1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C18H31N5O2/c1-4-23-17(9-14(2)19-23)18(25)22-11-15(16(12-22)13-24)10-21-7-5-20(3)6-8-21/h9,15-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: LQYYJPLXKFDOKZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.87986
• LogD (pH = 7.4): -2.129852
• Log P: -0.991357
• 摩尔折射率: 110.9717 cm^3
• 极化性: 37.825302 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: -2.54
• LOG S: -0.89
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5