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

• ChemBase编号: 454908
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C17H29N5O2/c1-3-22-12-14(8-18-22)17(24)21-10-15(16(11-21)13-23)9-20-6-4-19(2)5-7-20/h8,12,15-16,23H,3-7,9-11,13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: AUVVBWHLAIGABK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethylpyrazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]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): -3.9039803
• LogD (pH = 7.4): -2.1485283
• Log P: -1.0427283
• 摩尔折射率: 106.5027 cm^3
• 极化性: 36.065086 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: -2.38
• LOG S: -0.92
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5