3-cyclopentaneamido-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 317433
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1n(cc(c1)CNC(=O)c1cc(NC(=O)C2CCCC2)ccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-10-24-14-15(13-22-24)12-21-19(25)17-8-5-9-18(11-17)23-20(26)16-6-3-4-7-16/h5,8-9,11,13-14,16H,2-4,6-7,10,12H2,1H3,(H,21,25)(H,23,26)
• InChIKey: MPOMKYSKNZAYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.619719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9857943
• LogD (pH = 7.4): 2.9858685
• Log P: 2.9858696
• 摩尔折射率: 114.2859 cm^3
• 极化性: 38.364437 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7