N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 581917
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C16H23N7O2/c1-11-7-17-13(12(2)16(11)25)8-18-15(24)10-23-14(19-20-21-23)9-22-5-3-4-6-22/h7H,3-6,8-10H2,1-2H3,(H,17,25)(H,18,24)
• InChIKey: QEWTZZOLUXAKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.79091
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.919819
• LogD (pH = 7.4): -0.057283767
• Log P: -0.02066081
• 摩尔折射率: 105.7456 cm^3
• 极化性: 35.01686 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.45
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6