N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 425496
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(c(cn1)C)NC(=O)CN1C(=O)CCCCC1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CN1CCCCCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-12-10-18-21(13(2)14-7-8-14)17(12)19-15(22)11-20-9-5-3-4-6-16(20)23/h10,13-14H,3-9,11H2,1-2H3,(H,19,22)
• InChIKey: NEGHQBXBHVIXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.671757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6731533
• LogD (pH = 7.4): 1.6732131
• Log P: 1.6732141
• 摩尔折射率: 100.2772 cm^3
• 极化性: 33.732307 Å^3
• 极化表面积: 67.23 Å^2