N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 487561
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(nnn1)CN1CCCC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H25N7OS/c1-11(16-12(2)25-13(3)17-16)21(4)15(24)10-23-14(18-19-20-23)9-22-7-5-6-8-22/h11H,5-10H2,1-4H3
• InChIKey: VTAFYCAZLIYHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20546667
• LogD (pH = 7.4): 0.65774304
• Log P: 0.6938928
• 摩尔折射率: 109.9352 cm^3
• 极化性: 36.768757 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -0.73
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6