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

• ChemBase编号: 547147
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C15H23N7OS/c1-11-10-24-15(16-11)12(2)20(3)14(23)9-22-13(17-18-19-22)8-21-6-4-5-7-21/h10,12H,4-9H2,1-3H3
• InChIKey: PKQUFWPBLALGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): -0.84816915
• LogD (pH = 7.4): 0.01192213
• Log P: 0.04803198
• 摩尔折射率: 104.8789 cm^3
• 极化性: 35.01591 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: 0.27
• LOG S: -0.3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6