2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 610342
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-11-7-8-14-15(10-11)21-18(20-14)16-6-3-9-24(16)19(25)17-12-4-2-5-13(12)22-23-17/h7-8,10,16H,2-6,9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: FZOFFRFRFWQVPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.60121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7859044
• LogD (pH = 7.4): 2.9455886
• Log P: 2.9481246
• 摩尔折射率: 96.3355 cm^3
• 极化性: 36.923317 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2