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

• ChemBase编号: 635246
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5O/c1-13-6-4-10-17-18(13)23-20(22-17)14-7-5-11-26(12-14)21(27)19-15-8-2-3-9-16(15)24-25-19/h4,6,10,14H,2-3,5,7-9,11-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: ZDVFERBOXPPZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.229457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1842408
• LogD (pH = 7.4): 3.5191684
• Log P: 3.5259743
• 摩尔折射率: 105.7935 cm^3
• 极化性: 40.610554 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2