N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 848787
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(NC(CN1CCCC1)c1ccccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C23H26N4O/c28-23(21-11-6-8-19(16-21)17-27-15-7-12-24-27)25-22(18-26-13-4-5-14-26)20-9-2-1-3-10-20/h1-3,6-12,15-16,22H,4-5,13-14,17-18H2,(H,25,28)
• InChIKey: ZGGDLMMDWMBQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6368695
• LogD (pH = 7.4): 2.404294
• Log P: 3.4085774
• 摩尔折射率: 123.392 cm^3
• 极化性: 42.770336 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7