[(3S,4S)-4-(hydroxymethyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 396061
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)4-13-5-14(17(3)16-13)15(21)18-6-11(8-19)12(7-18)9-20/h5,10-12,19-20H,4,6-9H2,1-3H3/t11-,12-/m0/s1
• InChIKey: CYNZUMWHAWGELM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3,4-pyrrolidinediyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.114501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47199214
• LogD (pH = 7.4): -0.47190854
• Log P: -0.47190747
• 摩尔折射率: 92.2227 cm^3
• 极化性: 30.627388 Å^3
• 极化表面积: 78.59 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: -1.77
• LOG S: -1.15
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5