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

• ChemBase编号: 773551
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(n[nH]c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-3-5-16-15(12-21-24-16)20(26)25-10-8-14(9-11-25)19-22-17-7-4-6-13(2)18(17)23-19/h4,6-7,12,14H,3,5,8-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: CFRFJVUZVKVQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.408012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6887472
• LogD (pH = 7.4): 3.0370822
• Log P: 3.0443435
• 摩尔折射率: 102.6252 cm^3
• 极化性: 39.572216 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: 2.73
• LOG S: -4.09
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4