N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 426470
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: n1nn(cn1)CCC(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1cnnn1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C14H22N6OS/c1-12-4-5-13(22-12)10-19(9-8-18(2)3)14(21)6-7-20-11-15-16-17-20/h4-5,11H,6-10H2,1-3H3
• InChIKey: WKQSMBCQSNHFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8442637
• LogD (pH = 7.4): -0.088869
• Log P: 1.0099771
• 摩尔折射率: 100.5121 cm^3
• 极化性: 32.91309 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.21
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8