N-cyclopentyl-2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}propanamide

• ChemBase编号: 833422
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(cn(nc1)CC)CN(C(C(=O)NC1CCCC1)C)CC
• Canonical SMILES: CCN(C(C(=O)NC1CCCC1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H28N4O/c1-4-19(11-14-10-17-20(5-2)12-14)13(3)16(21)18-15-8-6-7-9-15/h10,12-13,15H,4-9,11H2,1-3H3,(H,18,21)
• InChIKey: FSQINBUBWIAXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{ethyl[(1-ethylpyrazol-4-yl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.508631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30504826
• LogD (pH = 7.4): 1.7100985
• Log P: 1.8743014
• 摩尔折射率: 96.7119 cm^3
• 极化性: 32.997047 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.13
• LOG S: -3.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7