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

• ChemBase编号: 341761
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-3-6-15-11-17(24-23-15)20(26)25-10-5-8-14(12-25)19-21-16-9-4-7-13(2)18(16)22-19/h4,7,9,11,14H,3,5-6,8,10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LVLNSGXGOIJMBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7783775
• LogD (pH = 7.4): 3.111635
• Log P: 3.120252
• 摩尔折射率: 102.3487 cm^3
• 极化性: 39.573574 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4