N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 618340
• 分子式: C16H26N8O2
• 平均质量: 362.43004
• 单一同位素质量: 362.21787211
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C16H26N8O2/c1-13(2)9-23-12-17-7-14(23)8-18-16(25)11-24-15(19-20-21-24)10-22-3-5-26-6-4-22/h7,12-13H,3-6,8-11H2,1-2H3,(H,18,25)
• InChIKey: FBXUDOJDCSOTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.444181
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4527575
• LogD (pH = 7.4): -0.99524754
• Log P: -0.9625253
• 摩尔折射率: 109.3681 cm^3
• 极化性: 36.59155 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.28
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8