N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 855841
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCC2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H23N5O/c1-3-24(19(25)18-13-5-4-6-14(13)22-23-18)10-9-17-20-15-8-7-12(2)11-16(15)21-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XZLMJMXOSASDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4841802
• LogD (pH = 7.4): 2.9140258
• Log P: 2.9241917
• 摩尔折射率: 98.4972 cm^3
• 极化性: 37.65405 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.55
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5