N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 438020
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O/c1-22-13-7-3-5-10(17)14(13)12(21-22)8-18-16(23)15-9-4-2-6-11(9)19-20-15/h3,5,7H,2,4,6,8H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ZSCWDMOLMBJZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.005264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3660963
• LogD (pH = 7.4): 2.3661022
• Log P: 2.3661034
• 摩尔折射率: 100.3875 cm^3
• 极化性: 34.01593 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3