3-benzyl-4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-2-one

• ChemBase编号: 502330
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H21ClN4O/c1-24-17-9-5-8-15(21)19(17)16(23-24)13-25-11-10-22-20(26)18(25)12-14-6-3-2-4-7-14/h2-9,18H,10-13H2,1H3,(H,22,26)
• InChIKey: URNVOFYKUBSOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-benzyl-4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazin-2-one
• 别名: 3-benzyl-4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.558088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7017996
• LogD (pH = 7.4): 2.9899297
• Log P: 2.9951794
• 摩尔折射率: 114.0618 cm^3
• 极化性: 40.92808 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4