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

• ChemBase编号: 791757
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(n[nH]1)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-15(2)17-13-18(22-21-17)20(27)25-7-6-19(16(14-25)5-4-12-26)24-10-8-23(3)9-11-24/h13,15-16,19,26H,4-12,14H2,1-3H3,(H,21,22)/t16-,19+/m1/s1
• InChIKey: SLIDXMRETIPWDR-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3-isopropyl-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: 9.783292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.471396
• LogD (pH = 7.4): -0.8337955
• Log P: 0.3498892
• 摩尔折射率: 109.3359 cm^3
• 极化性: 41.58131 Å^3
• 极化表面积: 75.7 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: 2
• Log P: -1.11
• LOG S: -2.31
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6