N-cyclopropyl-3-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 538045
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CC(=O)CC1)C1CC1
• Canonical SMILES: O=C1CCC(C1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N3O2/c1-10-15(11(2)18(3)17-10)9-19(13-5-6-13)16(21)12-4-7-14(20)8-12/h12-13H,4-9H2,1-3H3
• InChIKey: NXBBWLMIDFTQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-3-oxo-N-[(trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• 别名: N-cyclopropyl-3-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.611958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8535373
• LogD (pH = 7.4): 0.8555827
• Log P: 0.8556088
• 摩尔折射率: 91.9703 cm^3
• 极化性: 30.674582 Å^3
• 极化表面积: 55.2 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: 0
• Log P: -0.03
• LOG S: -2.42
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4