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

• ChemBase编号: 685072
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H25ClN4O/c1-22-17-9-5-8-15(20)19(17)16(21-22)12-23-10-11-24(18(25)13-23)14-6-3-2-4-7-14/h5,8-9,14H,2-4,6-7,10-13H2,1H3
• InChIKey: MLDQGSDYYLVUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7097328
• LogD (pH = 7.4): 2.7918808
• Log P: 2.7930355
• 摩尔折射率: 110.8598 cm^3
• 极化性: 39.809143 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3