1-(1H-indazol-6-yl)-5-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 646125
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(c(nns1)C(C)C)CN1CC(=O)N(c2cc3[nH]ncc3cc2)CC1C
• Canonical SMILES: CC1CN(C(=O)CN1Cc1snnc1C(C)C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H22N6OS/c1-11(2)18-16(26-22-21-18)9-23-10-17(25)24(8-12(23)3)14-5-4-13-7-19-20-15(13)6-14/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
• InChIKey: FAQNBZBQBPEPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-5-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methylpiperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.855289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1746144
• LogD (pH = 7.4): 2.3523505
• Log P: 2.3551753
• 摩尔折射率: 102.4184 cm^3
• 极化性: 39.64447 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4