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

• ChemBase编号: 767577
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-12-4-2-7-16-17(12)22-19(21-16)13-8-10-25(11-9-13)20(26)18-14-5-3-6-15(14)23-24-18/h2,4,7,13H,3,5-6,8-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: URDTUWIVSVGFNH-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}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.256201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5700479
• LogD (pH = 7.4): 2.9182754
• Log P: 2.9254982
• 摩尔折射率: 101.3465 cm^3
• 极化性: 38.767967 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: 1.71
• LOG S: -3.21
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2