N-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 341505
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1ccc(NC(=O)CCC)cc1)CCC2
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H24N4O2/c1-2-4-18(24)21-14-9-7-13(8-10-14)11-19(25)20-12-17-15-5-3-6-16(15)22-23-17/h7-10H,2-6,11-12H2,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: DHUKDRFCRMVQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-(4-{2-oxo-2-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]ethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.691367
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2923381
• LogD (pH = 7.4): 2.292449
• Log P: 2.2924507
• 摩尔折射率: 98.8659 cm^3
• 极化性: 36.6636 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7