N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 652288
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1c(c(NCc2cnccc2)ccc1)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-15-11-17(3)27(26-15)14-16(2)25-22(28)20-8-5-9-21(18(20)4)24-13-19-7-6-10-23-12-19/h5-12,16,24H,13-14H2,1-4H3,(H,25,28)
• InChIKey: ZICJNXLENBEBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.519659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4403996
• LogD (pH = 7.4): 2.5165741
• Log P: 2.51765
• 摩尔折射率: 124.8762 cm^3
• 极化性: 42.04891 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.03
• LOG S: -2.39
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7