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

• ChemBase编号: 653055
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN(Cc2c(ccs2)C)C)cc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H22N4OS/c1-14-8-9-25-18(14)13-22(2)11-15-4-6-16(7-5-15)19(24)21-17-10-20-23(3)12-17/h4-10,12H,11,13H2,1-3H3,(H,21,24)
• InChIKey: PZNZPWIZBFGTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: 4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7114538
• LogD (pH = 7.4): 2.4630682
• Log P: 3.5851634
• 摩尔折射率: 115.5813 cm^3
• 极化性: 38.553238 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6