2-(2H-indazol-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 614070
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-10-8-20-19(22)18(26)15-6-4-9-23(11-15)17(25)13-24-12-14-5-2-3-7-16(14)21-24/h2-3,5,7-8,10,12,15H,4,6,9,11,13H2,1H3
• InChIKey: CSELBFDDPVRRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: [1-(2H-indazol-2-ylacetyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.693486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3446276
• LogD (pH = 7.4): 1.3606253
• Log P: 1.3608339
• 摩尔折射率: 108.1135 cm^3
• 极化性: 38.08935 Å^3
• 极化表面积: 73.02 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: 1.44
• LOG S: -2.99
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4