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

• ChemBase编号: 700932
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C(Cn3nccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-13-17(2)26(23-16)14-18-6-8-19(9-7-18)21(27)25-12-3-5-20(25)15-24-11-4-10-22-24/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3
• InChIKey: LDQHUGWESHJCTJ-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}methyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-({4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• 别名: 3,5-dimethyl-1-(4-{[2-(1H-pyrazol-1-ylmethyl)-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): 2.4467485
• LogD (pH = 7.4): 2.4496117
• Log P: 2.4496484
• 摩尔折射率: 128.3906 cm^3
• 极化性: 39.725266 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5