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

• ChemBase编号: 612579
• 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)cccc4)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H25N5O/c1-3-10-25-13-16(14(2)23-25)20(26)24-11-6-7-15(12-24)19-21-17-8-4-5-9-18(17)22-19/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,21,22)
• InChIKey: IJESDUXMAYUUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-methyl-1-propyl-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): 2.3460193
• LogD (pH = 7.4): 2.5414827
• Log P: 2.5447314
• 摩尔折射率: 112.6907 cm^3
• 极化性: 39.56913 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.16
• LOG S: -3.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4