1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 519854
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1nn(c(n1)C)CCCN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1CCCn1nnnc1C
• InChI: InChI=1S/C16H23N5O/c1-13-17-18-19-21(13)11-5-10-20-9-4-8-16(20)14-6-3-7-15(12-14)22-2/h3,6-7,12,16H,4-5,8-11H2,1-2H3
• InChIKey: SJJZVPJIVFEXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6137389
• LogD (pH = 7.4): -0.019924827
• Log P: 1.586747
• 摩尔折射率: 99.1468 cm^3
• 极化性: 32.87193 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6