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

• ChemBase编号: 475536
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-6-5-7-18-15(13)10-14(2)19-17(25)12-24-16(20-21-22-24)11-23-8-3-4-9-23/h5-7,14H,3-4,8-12H2,1-2H3,(H,19,25)
• InChIKey: UNPBMBLCDPCUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-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-methylpyridin-2-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.929801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60229343
• LogD (pH = 7.4): 0.3850464
• Log P: 0.42307088
• 摩尔折射率: 107.8417 cm^3
• 极化性: 36.29084 Å^3
• 极化表面积: 88.83 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: 0.35
• LOG S: -1.48
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7