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

• ChemBase编号: 820653
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cn(nc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-9-10-18-19(12-15)25-21(24-18)20-8-5-11-26(20)22(28)16-13-23-27(14-16)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,20H,5,8,11H2,1H3,(H,24,25)
• InChIKey: JFGALFQMLDXQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(1-phenyl-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): 3.4099016
• LogD (pH = 7.4): 3.5695937
• Log P: 3.5721297
• 摩尔折射率: 108.4691 cm^3
• 极化性: 42.57377 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3