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

• ChemBase编号: 324178
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H21N5O/c1-12-14(11-22(2)21-12)18(24)23-9-5-6-13(10-23)17-19-15-7-3-4-8-16(15)20-17/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: OFPHFQDXLIWKRQ-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]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4666784
• LogD (pH = 7.4): 1.6621523
• Log P: 1.665401
• 摩尔折射率: 103.4181 cm^3
• 极化性: 35.883476 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: 1.1
• LOG S: -2.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2