N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide

• ChemBase编号: 820550
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(cc([nH]1)CN(C(=O)CCC(=O)NC1CCCC1)C)C(C)(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-18(2,3)15-11-14(20-21-15)12-22(4)17(24)10-9-16(23)19-13-7-5-6-8-13/h11,13H,5-10,12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: KLPLOWFDQJDLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide

理论计算性质

Provided by Chembridge

• LOG S: -3.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.84

JChem

• 摩尔折射率: 94.7561 cm^3
• 极化性: 36.37296 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.368697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8923644
• LogD (pH = 7.4): 1.8929195
• Log P: 1.8929267