2-(cyclohex-1-en-1-yl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 681771
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H28N4O/c1-21-12-17(11-20-21)14-22-8-7-16(13-22)10-19-18(23)9-15-5-3-2-4-6-15/h5,11-12,16H,2-4,6-10,13-14H2,1H3,(H,19,23)
• InChIKey: AVEPDXHOWCATRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.797165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3995011
• LogD (pH = 7.4): 0.3717342
• Log P: 1.3266401
• 摩尔折射率: 105.0752 cm^3
• 极化性: 35.71078 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.24
• LOG S: -2.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6