2-[(3S,4R)-4-amino-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 491709
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H26N4O2/c1-10(2)6-12-7-14(18(3)17-12)15(21)19-8-11(4-5-20)13(16)9-19/h7,10-11,13,20H,4-6,8-9,16H2,1-3H3/t11-,13-/m0/s1
• InChIKey: MEFIBMQRBVBZFG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]ethanol
• 别名: 2-{(3S*,4R*)-4-amino-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1113036
• LogD (pH = 7.4): -1.8820684
• Log P: -0.17897514
• 摩尔折射率: 93.5412 cm^3
• 极化性: 31.506893 Å^3
• 极化表面积: 84.38 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: -1.37
• LOG S: -1.49
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 5