2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 457303
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H27N7OS/c1-12(2)17-19-14(11-26-17)8-18-16(25)10-24-15(20-21-22-24)9-23-6-4-13(3)5-7-23/h11-13H,4-10H2,1-3H3,(H,18,25)
• InChIKey: CKAOUAWKWPRSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.085463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28067344
• LogD (pH = 7.4): 1.1894151
• Log P: 1.2307016
• 摩尔折射率: 113.8393 cm^3
• 极化性: 38.67798 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6