4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one

• ChemBase编号: 6100
• 分子式: C18H17ClN4O3S2
• 平均质量: 436.93558
• 单一同位素质量: 436.0430601
• SMILES: [nH]1c2c(cncc2)cc1CN1C(=O)CN(CC1)S(=O)(=O)/C=C/c1ccc(Cl)s1
• Canonical SMILES: O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl
• InChI: InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
• InChIKey: PLWVUIRWJVKSSD-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
• IUPAC传统名: 4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
• 别名: 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE

登记号

• PubChem SID: 160969525; 99444959
• PubChem CID: 447360

理论计算性质

JChem

• Acid pKa: 13.899627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42318186
• LogD (pH = 7.4): 0.6995977
• Log P: 1.4029431
• 摩尔折射率: 107.7913 cm^3
• 极化性: 43.376606 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -4.21
• 溶解度: 2.67e-02 g/l

详细说明

DrugBank - DB08488

Drug information: experimental