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

• ChemBase编号: 460834
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H25N5O/c1-4-9-25-14(3)15(12-21-25)20(26)24-10-5-6-18(24)19-22-16-8-7-13(2)11-17(16)23-19/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,22,23)
• InChIKey: ZSEULNPXWHDMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8307965
• LogD (pH = 7.4): 2.9905264
• Log P: 2.993063
• 摩尔折射率: 113.4331 cm^3
• 极化性: 39.49006 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: 2.09
• LOG S: -3.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4