2-{2-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 375249
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H26N6O2/c1-23-15-7-3-2-6-14(15)17(22-23)19(27)25-9-4-5-13(11-25)18-21-8-10-24(18)12-16(20)26/h8,10,13H,2-7,9,11-12H2,1H3,(H2,20,26)
• InChIKey: VIMABTGOEZOIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.319885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0032658596
• LogD (pH = 7.4): 0.60159117
• Log P: 0.6262176
• 摩尔折射率: 112.8161 cm^3
• 极化性: 38.047977 Å^3
• 极化表面积: 99.04 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: 1
• Log P: -1.25
• LOG S: -2.14
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4