1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 697789
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)(O)CN1CCCC1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-23-17(12-16(20-23)15(2)3)18(24)22-11-7-8-19(25,14-22)13-21-9-5-6-10-21/h12,15,25H,4-11,13-14H2,1-3H3
• InChIKey: UDZCVRRIWZVAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8565766
• LogD (pH = 7.4): -0.4390041
• Log P: 1.4744729
• 摩尔折射率: 111.2054 cm^3
• 极化性: 38.133995 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5