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

• ChemBase编号: 669329
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O/c1-16-7-2-3-10-19(16)20-11-5-13-23(20)21(25)17-8-4-9-18(15-17)24-14-6-12-22-24/h2-4,6-10,12,14-15,20H,5,11,13H2,1H3
• InChIKey: CGRPGSKVOGUBGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0604587
• LogD (pH = 7.4): 4.060515
• Log P: 4.060516
• 摩尔折射率: 100.1565 cm^3
• 极化性: 38.25235 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3