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

• ChemBase编号: 480240
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H18ClN5O/c1-11-9-20-24(10-12-5-7-13(19)8-6-12)17(11)21-18(25)16-14-3-2-4-15(14)22-23-16/h5-9H,2-4,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IWGTYPFJGRJJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.085597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8859777
• LogD (pH = 7.4): 3.886025
• Log P: 3.8860345
• 摩尔折射率: 110.4349 cm^3
• 极化性: 36.215862 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4