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

• ChemBase编号: 688595
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-13-15(12-23(2)22-13)19(25)24-9-5-6-14(11-24)10-18-20-16-7-3-4-8-17(16)21-18/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: KKCFXAKODNNRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5407898
• LogD (pH = 7.4): 1.7720134
• Log P: 1.7760488
• 摩尔折射率: 108.0702 cm^3
• 极化性: 37.726475 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3