N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 763535
• 分子式: C17H28N8OS2
• 平均质量: 424.58722
• 单一同位素质量: 424.18274956
• SMILES: c1(n(nnn1)CCCC(=O)NCCSc1sc(nn1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C17H28N8OS2/c1-13-5-9-24(10-6-13)12-15-20-22-23-25(15)8-3-4-16(26)18-7-11-27-17-21-19-14(2)28-17/h13H,3-12H2,1-2H3,(H,18,26)
• InChIKey: DAMILGRULATRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.70752
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7582384
• LogD (pH = 7.4): 0.55263215
• Log P: 0.6776643
• 摩尔折射率: 126.6491 cm^3
• 极化性: 42.769318 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.89
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 10