4-ethyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 740826
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-3-15-4-6-18(7-5-15)19(24)20-10-16-8-9-23(13-16)14-17-11-21-22(2)12-17/h4-7,11-12,16H,3,8-10,13-14H2,1-2H3,(H,20,24)
• InChIKey: AQUYLGURLBUKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.212529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47554582
• LogD (pH = 7.4): 1.296221
• Log P: 2.2422802
• 摩尔折射率: 108.7606 cm^3
• 极化性: 36.772064 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6