4-[(5-chlorothiophen-2-yl)methyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one

• ChemBase编号: 614102
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: N1(C(=O)CN(C(C1)C)Cc1sc(cc1)Cl)c1cc2[nH]ncc2cc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1ccc(s1)Cl)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H17ClN4OS/c1-11-8-22(13-3-2-12-7-19-20-15(12)6-13)17(23)10-21(11)9-14-4-5-16(18)24-14/h2-7,11H,8-10H2,1H3,(H,19,20)
• InChIKey: AJLWVQHBCHCAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)methyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[(5-chlorothiophen-2-yl)methyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• 别名: 4-[(5-chloro-2-thienyl)methyl]-1-(1H-indazol-6-yl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.855289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7114413
• LogD (pH = 7.4): 2.938199
• Log P: 2.9420278
• 摩尔折射率: 95.398 cm^3
• 极化性: 37.848618 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3