2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide

• ChemBase编号: 79315
• 分子式: C11H16ClN3O
• 平均质量: 241.71724
• 单一同位素质量: 241.09818983
• SMILES: n1(c(c2c(n1)CCCC2)N(C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)N(c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C11H16ClN3O/c1-14(10(16)7-12)11-8-5-3-4-6-9(8)13-15(11)2/h3-7H2,1-2H3
• InChIKey: GRSCHHGBJFRUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide
• IUPAC传统名: 2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)acetamide
• 别名: N1-methyl-N1-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-chloroacetamide

登记号

• MDL号: MFCD00816889
• PubChem SID: 162044078
• PubChem CID: 2774960

理论计算性质

• Acid pKa: 16.668613
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4553127
• LogD (pH = 7.4): 1.4556826
• Log P: 1.4556873
• 摩尔折射率: 74.0052 cm^3
• 极化性: 23.975515 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true