N-(1-methyl-1H-pyrazol-5-yl)-3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzamide

• ChemBase编号: 324461
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(NC(=O)c2cc(CN(C(Cc3ncccc3)C)C)ccc2)n(ncc1)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1cccc(c1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C21H25N5O/c1-16(13-19-9-4-5-11-22-19)25(2)15-17-7-6-8-18(14-17)21(27)24-20-10-12-23-26(20)3/h4-12,14,16H,13,15H2,1-3H3,(H,24,27)
• InChIKey: CQVOTZPKNGGXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2175938
• LogD (pH = 7.4): 1.5125955
• Log P: 2.7655387
• 摩尔折射率: 119.3426 cm^3
• 极化性: 40.858532 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7