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

• ChemBase编号: 541250
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-14-9-10-17-18(12-14)25-21(24-17)19-8-5-11-27(19)22(28)16-13-23-26-20(16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: SVWSWQOKAWWLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6613193
• LogD (pH = 7.4): 3.820841
• Log P: 3.8235707
• 摩尔折射率: 108.559 cm^3
• 极化性: 43.27476 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: 2.33
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3