N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 756055
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N8O2/c1-17(2,3)14-9-13(18-19-14)10-23(4)16(26)12-25-15(20-21-22-25)11-24-5-7-27-8-6-24/h9H,5-8,10-12H2,1-4H3,(H,18,19)
• InChIKey: DJHWJCMABIBZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.413506
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13122138
• LogD (pH = 7.4): 0.14653358
• Log P: 0.14673212
• 摩尔折射率: 114.6504 cm^3
• 极化性: 38.4161 Å^3
• 极化表面积: 105.06 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: 0.07
• LOG S: -3.31
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 7