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

• ChemBase编号: 449092
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2cc(CN3CCCC3)ccc2)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H26N4O/c1-24-23(28)17-27-13-10-22(25-27)21-9-5-8-20(15-21)19-7-4-6-18(14-19)16-26-11-2-3-12-26/h4-10,13-15H,2-3,11-12,16-17H2,1H3,(H,24,28)
• InChIKey: QNTXVAPEJDGMLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06089781
• LogD (pH = 7.4): 1.227357
• Log P: 3.323318
• 摩尔折射率: 123.749 cm^3
• 极化性: 45.874207 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6