2-(1,3-benzothiazol-2-yl)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 637771
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(NC(=O)N2C(c3nc4c(s3)cccc4)CCC2)c2c(nn1C)CCC2
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C19H21N5OS/c1-23-17(12-6-4-8-13(12)22-23)21-19(25)24-11-5-9-15(24)18-20-14-7-2-3-10-16(14)26-18/h2-3,7,10,15H,4-6,8-9,11H2,1H3,(H,21,25)
• InChIKey: DKELDWBKICCQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-yl)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(1,3-benzothiazol-2-yl)-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyrrolidine-1-carboxamide
• 别名: 2-(1,3-benzothiazol-2-yl)-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2787366
• LogD (pH = 7.4): 3.2791295
• Log P: 3.2791345
• 摩尔折射率: 112.3018 cm^3
• 极化性: 39.239777 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2