6-methyl-2-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 475351
• 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)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H21N5O/c1-14-4-9-18-19(13-14)25-21(24-18)20-3-2-12-27(20)22(28)16-7-5-15(6-8-16)17-10-11-23-26-17/h4-11,13,20H,2-3,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: CSMWCMHBTVZJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6611998
• LogD (pH = 7.4): 3.821033
• Log P: 3.8235707
• 摩尔折射率: 108.559 cm^3
• 极化性: 43.26578 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.1
• LOG S: -3.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3