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

• ChemBase编号: 631839
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1[nH]c(cc1C)CNC(=O)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C18H20N4OS/c1-12-6-7-24-17(12)11-19-15-5-3-4-14(9-15)18(23)20-10-16-8-13(2)21-22-16/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: VZFNSHUKMBGBGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.74913
• LogD (pH = 7.4): 2.7511191
• Log P: 2.7511446
• 摩尔折射率: 99.5396 cm^3
• 极化性: 36.15028 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.81
• LOG S: -4.09
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6