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

• ChemBase编号: 463011
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(C1)(O)CN(C)C)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-6-20-14(9-13(17-20)12(2)3)15(21)19-8-7-16(22,11-19)10-18(4)5/h9,12,22H,6-8,10-11H2,1-5H3
• InChIKey: NUOHBDVIIHYBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.644772
• LogD (pH = 7.4): -1.0467919
• Log P: 0.55131274
• 摩尔折射率: 99.0198 cm^3
• 极化性: 33.343235 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: -0.99
• LOG S: -1.91
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5