3,5-dimethyl-1-({4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 647945
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(CC2)COCCC)cc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-4-11-26-15-19-9-10-23(13-19)21(25)20-7-5-18(6-8-20)14-24-17(3)12-16(2)22-24/h5-8,12,19H,4,9-11,13-15H2,1-3H3
• InChIKey: IJSGWCRONLKSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-({4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• 别名: 3,5-dimethyl-1-(4-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6498399
• LogD (pH = 7.4): 2.652573
• Log P: 2.6526082
• 摩尔折射率: 116.0533 cm^3
• 极化性: 39.538868 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7