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

• ChemBase编号: 475818
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H23N5O/c1-12-5-4-6-16-17(12)21-18(20-16)14-7-9-24(10-8-14)19(25)15-11-23(3)22-13(15)2/h4-6,11,14H,7-10H2,1-3H3,(H,20,21)
• InChIKey: QNMFBSVXCVURKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6673241
• LogD (pH = 7.4): 2.0156903
• Log P: 2.022915
• 摩尔折射率: 108.6133 cm^3
• 极化性: 37.648106 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: 1.52
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2