(3S)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 696895
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CC[C@@H](C1)O)C)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)6-10-7-12(15(3)14-10)13(18)16-5-4-11(17)8-16/h7,9,11,17H,4-6,8H2,1-3H3/t11-/m0/s1
• InChIKey: LCNLEEXQZXYPDN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44060865
• LogD (pH = 7.4): 0.44069198
• Log P: 0.44069305
• 摩尔折射率: 80.9376 cm^3
• 极化性: 26.30736 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.42
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3