(Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-4,5-dihydro-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide

• ChemBase编号: 252206
• 分子式: C17H15ClN4S
• 平均质量: 342.8458
• 单一同位素质量: 342.07059518
• SMILES: c\1(=N\C(=N/c2ccccc2)\c2ccccc2)/n(c(ns1)CCl)C
• Canonical SMILES: ClCc1ns/c(=N\C(=N/c2ccccc2)\c2ccccc2)/n1C
• InChI: InChI=1S/C17H15ClN4S/c1-22-15(12-18)21-23-17(22)20-16(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3/b19-16-,20-17-
• InChIKey: OMAJUAIZNYQVBQ-DUQSFWPASA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-4,5-dihydro-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide
• IUPAC传统名: (Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide
• 别名: N-[(5Z)-3-(chloromethyl)-4-methyl-1,2,4-thiadiazol-5(4H)-ylidene]-N'-phenylbenzenecarboximidamide

登记号

• MDL号: MFCD08691107
• PubChem SID: 164308116
• PubChem CID: 16227124

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7925425
• LogD (pH = 7.4): 4.7925506
• Log P: 4.7925506
• 摩尔折射率: 98.7461 cm^3
• 极化性: 36.60529 Å^3
• 极化表面积: 40.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.92

产品相关信息

• 纯度: 95%