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

• ChemBase编号: 520576
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5OS/c1-25-10-9-15(17-19-13-6-2-3-7-14(13)20-17)21-18(24)16-11-5-4-8-12(11)22-23-16/h2-3,6-7,15H,4-5,8-10H2,1H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: YSSZHPSBVIHLHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.384436
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7054043
• LogD (pH = 7.4): 2.811868
• Log P: 2.813466
• 摩尔折射率: 100.6939 cm^3
• 极化性: 38.949963 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6