2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 495246
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H18N6O/c1-13-20-21-22-24(13)15-7-4-6-14(12-15)18(25)23-11-5-9-17(23)16-8-2-3-10-19-16/h2-4,6-8,10,12,17H,5,9,11H2,1H3
• InChIKey: SFQCSRKLFCJVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6234908
• LogD (pH = 7.4): 1.637571
• Log P: 1.6377536
• 摩尔折射率: 95.5252 cm^3
• 极化性: 35.585354 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.76
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3