N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 463387
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H22N6OS/c1-10-11(2)23-13(17-10)7-5-8-16-15(22)12-6-3-4-9-21-14(12)18-19-20-21/h12H,3-9H2,1-2H3,(H,16,22)
• InChIKey: LTUCDSMFNRBQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.073172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5014291
• LogD (pH = 7.4): 1.5026507
• Log P: 1.5026664
• 摩尔折射率: 101.3334 cm^3
• 极化性: 33.333828 Å^3
• 极化表面积: 85.59 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: 0.77
• LOG S: -2.3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5