1-({3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 824724
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H23N3O/c1-17-7-2-3-10-20(17)21-11-5-14-25(21)22(26)19-9-4-8-18(15-19)16-24-13-6-12-23-24/h2-4,6-10,12-13,15,21H,5,11,14,16H2,1H3
• InChIKey: IYGBMVPIPMJXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• 别名: 1-(3-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1269073
• LogD (pH = 7.4): 4.127029
• Log P: 4.1270304
• 摩尔折射率: 115.3108 cm^3
• 极化性: 39.322926 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4