(1R,3S)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 816975
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H19N3O3/c1-8-5-11(16(2)15-8)7-14-12(17)9-3-4-10(6-9)13(18)19/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,17)(H,18,19)/t9-,10+/m0/s1
• InChIKey: VKUJLYHLEPBNKX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(2,5-dimethylpyrazol-3-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9249558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.369007
• LogD (pH = 7.4): -2.9509706
• Log P: -0.0021343003
• 摩尔折射率: 80.1887 cm^3
• 极化性: 26.451286 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.87
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4