3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 436881
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(nnn1CCC(=O)N1C(c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-18(24-13-6-10-17(24)16-9-4-5-12-20-16)11-14-25-22-19(21-23-25)15-7-2-1-3-8-15/h1-5,7-9,12,17H,6,10-11,13-14H2
• InChIKey: WYKPYGWMPCASEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-phenyl-1,2,3,4-tetrazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7690375
• LogD (pH = 7.4): 2.7832096
• Log P: 2.7833934
• 摩尔折射率: 120.2556 cm^3
• 极化性: 37.72168 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.92
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5