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

• ChemBase编号: 842623
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-26-19-11-5-2-8-16(19)21(25-26)22(28)27-12-6-7-15(14-27)13-20-23-17-9-3-4-10-18(17)24-20/h3-4,9-10,15H,2,5-8,11-14H2,1H3,(H,23,24)
• InChIKey: LUVUGMAFUWNHLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.92
• LOG S: -3.59
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.0117593
• LogD (pH = 7.4): 3.2428432
• Log P: 3.2468767
• 摩尔折射率: 120.6204 cm^3
• 极化性: 42.450634 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1