N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 335189
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(c(nn(c1)CCC)C)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)CC(=O)NC)C
• InChI: InChI=1S/C15H27N5O/c1-4-5-20-11-14(13(2)17-20)10-18-6-8-19(9-7-18)12-15(21)16-3/h11H,4-10,12H2,1-3H3,(H,16,21)
• InChIKey: OCLLRTJLDVGOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-methyl-2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.334334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5239022
• LogD (pH = 7.4): -0.086006545
• Log P: 0.0950395
• 摩尔折射率: 96.2218 cm^3
• 极化性: 32.603718 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6