3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 319537
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CC(c1ccccn1)N(Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-15-21(17(3)27(5)25-15)24-22(28)19-10-8-9-18(13-19)14-26(4)16(2)20-11-6-7-12-23-20/h6-13,16H,14H2,1-5H3,(H,24,28)
• InChIKey: SJRMHRJSLPVMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5149592
• LogD (pH = 7.4): 2.8046694
• Log P: 2.9223557
• 摩尔折射率: 125.2062 cm^3
• 极化性: 42.61558 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6