(3S,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 633429
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)nn(c1C)CC=C
• InChI: InChI=1S/C17H27N3O2/c1-5-7-14-9-19(11-16(14)17(21)22)10-15-12(3)18-20(8-6-2)13(15)4/h6,14,16H,2,5,7-11H2,1,3-4H3,(H,21,22)/t14-,16-/m1/s1
• InChIKey: DRAHFPWINAPIOH-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5480235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29110262
• LogD (pH = 7.4): -0.28891602
• Log P: -0.28786093
• 摩尔折射率: 99.7085 cm^3
• 极化性: 33.82147 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7