3-[(3R,4S)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 698936
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H37N5O2/c1-16(2)18-14-20(24(4)22-18)21(28)26-8-7-19(17(15-26)6-5-13-27)25-11-9-23(3)10-12-25/h14,16-17,19,27H,5-13,15H2,1-4H3/t17-,19+/m1/s1
• InChIKey: QQUMMVMCIXWWBR-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3463013
• LogD (pH = 7.4): -0.70578015
• Log P: 0.7996997
• 摩尔折射率: 124.5519 cm^3
• 极化性: 43.340797 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.29
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6