2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 706633
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O/c1-12-6-4-8-15-17(12)21-18(20-15)14-7-5-9-24(11-14)19(25)16-10-13(2)22-23(16)3/h4,6,8,10,14H,5,7,9,11H2,1-3H3,(H,20,21)
• InChIKey: IDNBSHILBKNRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7569736
• LogD (pH = 7.4): 2.0920162
• Log P: 2.0988235
• 摩尔折射率: 108.3368 cm^3
• 极化性: 37.649506 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: 0.94
• LOG S: -2.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2