2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 413131
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H20ClN5O2/c1-18-14(23)8-13-16(24)19-6-7-22(13)9-11-15-10(17)4-3-5-12(15)21(2)20-11/h3-5,13H,6-9H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: BTPXQJMODUBPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.382266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0023922331
• LogD (pH = 7.4): 0.11217718
• Log P: 0.11377469
• 摩尔折射率: 102.1971 cm^3
• 极化性: 36.24309 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.38
• LOG S: -2.74
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4