3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide

• ChemBase编号: 605373
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(C(=O)Nc3ccncc3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)27(25-16)21-8-11-26(15-21)14-18-4-3-5-19(13-18)22(28)24-20-6-9-23-10-7-20/h3-7,9-10,12-13,21H,8,11,14-15H2,1-2H3,(H,23,24,28)
• InChIKey: LMXGJHRUUCZQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-pyridin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.098089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37619853
• LogD (pH = 7.4): 1.6761274
• Log P: 2.2975693
• 摩尔折射率: 123.2775 cm^3
• 极化性: 41.88474 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5