[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 586872
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)16-8-17(20-19-16)18(24)22-10-14(15(11-22)12-23)9-21-6-4-3-5-7-21/h8,13-15,23H,3-7,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: OHVNBYWDZFSDMH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.901982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5551276
• LogD (pH = 7.4): -1.1380183
• Log P: 0.23839538
• 摩尔折射率: 96.3004 cm^3
• 极化性: 36.375374 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.86
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5