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

• ChemBase编号: 839993
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: C(=O)(c1c(NCc2c(ccs2)C)cccc1)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NCc1sccc1C)Cc1ccn[nH]1
• InChI: InChI=1S/C18H20N4OS/c1-13-8-10-24-17(13)11-19-16-6-4-3-5-15(16)18(23)22(2)12-14-7-9-20-21-14/h3-10,19H,11-12H2,1-2H3,(H,20,21)
• InChIKey: NWIBSDASYMSWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: N-methyl-2-{[(3-methyl-2-thienyl)methyl]amino}-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.97382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4932468
• LogD (pH = 7.4): 3.4934468
• Log P: 3.4934504
• 摩尔折射率: 99.8448 cm^3
• 极化性: 36.23043 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6