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

• ChemBase编号: 418495
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCN2CC(CC2)c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-9-4-6-19(16-21)17-27-13-5-11-25-27)24-12-15-26-14-10-22(18-26)20-7-2-1-3-8-20/h1-9,11,13,16,22H,10,12,14-15,17-18H2,(H,24,28)
• InChIKey: KJWORMZNHUAHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31260955
• LogD (pH = 7.4): 2.0752583
• Log P: 3.123114
• 摩尔折射率: 123.6758 cm^3
• 极化性: 42.694393 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: 2.08
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7