3,5-dimethyl-1-{4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole

• ChemBase编号: 413697
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(Cn3nccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C20H23N5O/c1-15-13-16(2)25(22-15)18-8-6-17(7-9-18)20(26)24-12-3-5-19(24)14-23-11-4-10-21-23/h4,6-11,13,19H,3,5,12,14H2,1-2H3
• InChIKey: OVZWUUPYMFDFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}pyrazole
• 别名: 3,5-dimethyl-1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3816872
• LogD (pH = 7.4): 2.3831155
• Log P: 2.3831336
• 摩尔折射率: 113.2363 cm^3
• 极化性: 38.641304 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4