N-[(1S,2R)-2-carbamoylcyclopentyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 725009
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1CCC[C@H]1C(=O)N)CC(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-14(9-11(19-20)8-10(2)3)16(22)18-13-7-5-6-12(13)15(17)21/h9-10,12-13H,4-8H2,1-3H3,(H2,17,21)(H,18,22)/t12-,13+/m1/s1
• InChIKey: VZTSJSUZFDCISU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-carbamoylcyclopentyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-carbamoylcyclopentyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2420545
• LogD (pH = 7.4): 1.2421353
• Log P: 1.2421364
• 摩尔折射率: 96.2519 cm^3
• 极化性: 32.418625 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.79
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6