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

• ChemBase编号: 822123
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-3-10-26-15(2)17(13-22-26)21(27)25-11-6-7-16(14-25)12-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,13,16H,3,6-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: KAFNISVZPDZFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.488412
• LogD (pH = 7.4): 2.7195363
• Log P: 2.7235703
• 摩尔折射率: 117.901 cm^3
• 极化性: 41.41447 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5