5-amino-4-chloro-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 825621
• 分子式: C11H13ClN6O
• 平均质量: 280.71352
• 单一同位素质量: 280.08393675
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C11H13ClN6O/c12-8-9(17-18-10(8)13)11(19)14-4-7-5-2-1-3-6(5)15-16-7/h1-4H2,(H,14,19)(H,15,16)(H3,13,17,18)
• InChIKey: GRILUOBGLDTJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.387559
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.4837372
• LogD (pH = 7.4): 0.47958007
• Log P: 0.48391443
• 摩尔折射率: 72.7975 cm^3
• 极化性: 26.053057 Å^3
• 极化表面积: 112.48 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: 4
• Log P: 0.33
• LOG S: -2.84
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 3