N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 336269
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H26N8O/c1-12-8-14(3)23(19-12)9-13(2)17-16(25)11-24-15(18-20-21-24)10-22-6-4-5-7-22/h8,13H,4-7,9-11H2,1-3H3,(H,17,25)
• InChIKey: JASRDZCXEVYCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.907115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.254166
• LogD (pH = 7.4): -0.39126962
• Log P: -0.3551234
• 摩尔折射率: 118.9012 cm^3
• 极化性: 35.784756 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7