4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-3-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 404046
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1c(cc(C(=O)NC(C)C)cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1n[nH]c2c1CCC2)C)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)21-19(26)14-8-9-16(13(3)10-14)22-20(27)25(4)11-18-15-6-5-7-17(15)23-24-18/h8-10,12H,5-7,11H2,1-4H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: WJFRYGPWFPSHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-3-methyl-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N-isopropyl-3-methylbenzamide
• 别名: N-isopropyl-3-methyl-4-({[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.93331
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5676801
• LogD (pH = 7.4): 2.567789
• Log P: 2.5677917
• 摩尔折射率: 108.2653 cm^3
• 极化性: 39.356846 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5