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

• ChemBase编号: 369911
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C23H26N4O/c1-26(16-20-6-2-3-7-21(20)17-27-14-4-5-15-27)23(28)19-10-8-18(9-11-19)22-12-13-24-25-22/h2-3,6-13H,4-5,14-17H2,1H3,(H,24,25)
• InChIKey: SGNSUHUDQDTYGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46308315
• LogD (pH = 7.4): 2.0411513
• Log P: 3.6801653
• 摩尔折射率: 114.0777 cm^3
• 极化性: 44.23861 Å^3
• 极化表面积: 52.23 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: 2.25
• LOG S: -3.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6