2-(1H-indazol-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 347753
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-21-7-6-19-17(21)13-22-8-10-23(11-9-22)18(25)14-24-16-5-3-2-4-15(16)12-20-24/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: VYGXOCKIGBCMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(indazol-1-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3147009
• LogD (pH = 7.4): 0.26740626
• Log P: 0.28834176
• 摩尔折射率: 106.8305 cm^3
• 极化性: 37.7026 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.85
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4