N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-cyclopropaneamido-N,4-dimethylbenzamide

• ChemBase编号: 428955
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1cc(NC(=O)C2CC2)c(cc1)C)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C20H24N4O2/c1-12-6-7-14(10-17(12)21-19(25)13-8-9-13)20(26)24(2)11-18-15-4-3-5-16(15)22-23-18/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: RBWBXJJIFNXSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-cyclopropaneamido-N,4-dimethylbenzamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-cyclopropaneamido-N,4-dimethylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N,4-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.785366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.631647
• LogD (pH = 7.4): 2.632416
• Log P: 2.632426
• 摩尔折射率: 102.8681 cm^3
• 极化性: 37.488712 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5