2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 445576
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CN1CCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H27N5O/c1-12(9-14-10-13(2)17-18-14)16-15(21)11-20-6-4-5-19(3)7-8-20/h10,12H,4-9,11H2,1-3H3,(H,16,21)(H,17,18)
• InChIKey: GMKVXMZUPHERHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.809751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4626868
• LogD (pH = 7.4): -1.7210424
• Log P: -0.4514713
• 摩尔折射率: 85.7603 cm^3
• 极化性: 32.68631 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.32
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5