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

• ChemBase编号: 614513
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1nc2c(c1C(=O)N1CCCC(C1)c1nc3c([nH]1)cccc3)CCCC2
• InChI: InChI=1S/C21H25N5O/c1-25-19(15-8-2-3-9-16(15)24-25)21(27)26-12-6-7-14(13-26)20-22-17-10-4-5-11-18(17)23-20/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H,22,23)
• InChIKey: NRRJZJZJCXJLAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.581549
• LogD (pH = 7.4): 2.7769542
• Log P: 2.7802022
• 摩尔折射率: 115.7625 cm^3
• 极化性: 40.604008 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2