N'-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]butanediamide

• ChemBase编号: 393702
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1([nH]nc(c1)CNC(=O)CCC(=O)NC1CCCC1)C1CC1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C1CC1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H24N4O2/c21-15(7-8-16(22)18-12-3-1-2-4-12)17-10-13-9-14(20-19-13)11-5-6-11/h9,11-12H,1-8,10H2,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: UZRIBBFKZXVEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.027939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.52302307
• LogD (pH = 7.4): 0.5231438
• Log P: 0.52314544
• 摩尔折射率: 83.5089 cm^3
• 极化性: 31.979753 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: 0.75
• LOG S: -2.06
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7