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

• ChemBase编号: 695919
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(cnn1)C)CN(C(=O)c1cc(NCc2c(ccs2)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)NCc1sccc1C)Cc1nncn1C
• InChI: InChI=1S/C18H21N5OS/c1-13-7-8-25-16(13)10-19-15-6-4-5-14(9-15)18(24)22(2)11-17-21-20-12-23(17)3/h4-9,12,19H,10-11H2,1-3H3
• InChIKey: TXCGYALWPNCUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.225773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8362405
• LogD (pH = 7.4): 1.8371743
• Log P: 1.8371862
• 摩尔折射率: 103.6746 cm^3
• 极化性: 37.1312 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6