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

• ChemBase编号: 537266
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-11-15(10-20-21)13-22-8-7-14(12-22)9-19-18(23)16-5-3-4-6-17(16)24-2/h3-6,10-11,14H,7-9,12-13H2,1-2H3,(H,19,23)
• InChIKey: ADJGAPRYSMHGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5629517
• LogD (pH = 7.4): 0.2102115
• Log P: 1.126619
• 摩尔折射率: 105.5816 cm^3
• 极化性: 35.68867 Å^3
• 极化表面积: 59.39 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: 0.49
• LOG S: -2.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6