N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 860761
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C15H18N6OS/c1-10-5-7-23-14(10)12(20(2)3)9-16-15(22)11-4-6-21-13(8-11)17-18-19-21/h4-8,12H,9H2,1-3H3,(H,16,22)
• InChIKey: CVBVLDLFZSZKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58905715
• LogD (pH = 7.4): 1.1838509
• Log P: 2.1064365
• 摩尔折射率: 102.3589 cm^3
• 极化性: 33.309685 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5