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

• ChemBase编号: 318198
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1n(ccc1c1cc(c2ccc(C(=O)N(C)C)cc2)ccc1)CC1CNCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cccc(c1)c1ccn(n1)CC1CNCC1)C
• InChI: InChI=1S/C23H26N4O/c1-26(2)23(28)19-8-6-18(7-9-19)20-4-3-5-21(14-20)22-11-13-27(25-22)16-17-10-12-24-15-17/h3-9,11,13-14,17,24H,10,12,15-16H2,1-2H3
• InChIKey: JLTRDUJFKIIPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}benzamide
• IUPAC传统名: N,N-dimethyl-4-{3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl}benzamide
• 别名: N,N-dimethyl-3'-[1-(3-pyrrolidinylmethyl)-1H-pyrazol-3-yl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16007943
• LogD (pH = 7.4): -0.0680058
• Log P: 3.0807464
• 摩尔折射率: 124.0082 cm^3
• 极化性: 45.56545 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5