potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanide

• ChemBase编号: 245680
• 分子式: C14H22KN5O2S
• 平均质量: 363.52008
• 单一同位素质量: 363.11312765
• SMILES: n1(c(nnc1[S-])CN1C(=O)CCC1)CCCN1CCOCC1.[K+]
• Canonical SMILES: O=C1CCCN1Cc1nnc(n1CCCN1CCOCC1)[S-].[K+]
• InChI: InChI=1S/C14H23N5O2S.K/c20-13-3-1-5-18(13)11-12-15-16-14(22)19(12)6-2-4-17-7-9-21-10-8-17;/h1-11H2,(H,16,22);/q;+1/p-1
• InChIKey: NLWNDUNWNHSGEA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanide
• IUPAC传统名: potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl}sulfanide
• 别名: potassium 4-(3-morpholin-4-ylpropyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiolate

登记号

• MDL号: MFCD06674582
• PubChem SID: 164301590
• PubChem CID: 23715664

理论计算性质

• Acid pKa: 7.906023
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9840318
• LogD (pH = 7.4): -0.96666175
• Log P: -0.99435914
• 摩尔折射率: 85.7663 cm^3
• 极化性: 33.647587 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.219

产品相关信息

• 纯度: 95%