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

• ChemBase编号: 514105
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-18-6-2-3-9-22(18)26-13-10-20(16-26)15-24-23(28)21-8-4-7-19(14-21)17-27-12-5-11-25-27/h2-9,11-12,14,20H,10,13,15-17H2,1H3,(H,24,28)
• InChIKey: PTIPRGICXMULJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4676366
• LogD (pH = 7.4): 3.6852148
• Log P: 3.6888318
• 摩尔折射率: 124.6581 cm^3
• 极化性: 42.303738 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6