2-(cyclohex-1-en-1-yl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 792838
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H28N4O/c1-14-9-17(21-20-14)13-22-8-7-16(12-22)11-19-18(23)10-15-5-3-2-4-6-15/h5,9,16H,2-4,6-8,10-13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: RVERUVNXNREKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.582476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0811
• LogD (pH = 7.4): 0.6625886
• Log P: 1.2543353
• 摩尔折射率: 94.3282 cm^3
• 极化性: 35.711975 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.09
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6