N-[4-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 610177
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cn(nc1)CC)CN(C(=O)Cc1ccc(NC(=O)CCC)cc1)CC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C20H28N4O2/c1-4-7-19(25)22-18-10-8-16(9-11-18)12-20(26)23(5-2)14-17-13-21-24(6-3)15-17/h8-11,13,15H,4-7,12,14H2,1-3H3,(H,22,25)
• InChIKey: HXGXOVNQVPRVTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5000923
• LogD (pH = 7.4): 2.5001667
• Log P: 2.5001676
• 摩尔折射率: 116.0853 cm^3
• 极化性: 39.304867 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9