5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole hydrochloride

• ChemBase编号: 263247
• 分子式: C13H17Cl2N5S
• 平均质量: 346.27858
• 单一同位素质量: 345.05817193
• SMILES: n1(c(nnn1)SCc1ccc(Cl)cc1)CC1NCCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nnnn1CC1CCCN1.Cl
• InChI: InChI=1S/C13H16ClN5S.ClH/c14-11-5-3-10(4-6-11)9-20-13-16-17-18-19(13)8-12-2-1-7-15-12;/h3-6,12,15H,1-2,7-9H2;1H
• InChIKey: ZNHYPWLEEJJZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole hydrochloride
• IUPAC传统名: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1,2,3,4-tetrazole hydrochloride
• 别名: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole hydrochloride

登记号

• MDL号: MFCD13196019
• PubChem SID: 164319157
• PubChem CID: 45792278

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.243903
• LogD (pH = 7.4): 0.110205136
• Log P: 2.9910798
• 摩尔折射率: 95.169 cm^3
• 极化性: 31.710285 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.946

产品相关信息

• 纯度: 95%