6-methyl-2-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 459023
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H22N6O/c1-13-7-8-14-15(11-13)23-20(22-14)19-6-4-10-27(19)21(28)17-12-16(24-25-17)18-5-3-9-26(18)2/h3,5,7-9,11-12,19H,4,6,10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XHAMTZPPZYIRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8048437
• LogD (pH = 7.4): 2.959722
• Log P: 2.9671333
• 摩尔折射率: 107.9695 cm^3
• 极化性: 42.712673 Å^3
• 极化表面积: 82.6 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: 1.15
• LOG S: -2.91
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3