N-cyclopropyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 406251
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2c(ccs2)C)C2CC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H19N5OS/c1-12-8-9-25-17(12)11-22(15-6-7-15)18(24)14-4-3-5-16(10-14)23-13(2)19-20-21-23/h3-5,8-10,15H,6-7,11H2,1-2H3
• InChIKey: KFKIDSRFGDLYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: N-cyclopropyl-3-(5-methyl-1H-tetrazol-1-yl)-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0480673
• LogD (pH = 7.4): 3.0480678
• Log P: 3.0480678
• 摩尔折射率: 100.0603 cm^3
• 极化性: 36.904526 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5