N'-cyclopentyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]butanediamide

• ChemBase编号: 699512
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-4-11-22-14(3)16(13(2)21-22)12-19-17(23)9-10-18(24)20-15-7-5-6-8-15/h15H,4-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: KAJNYTLQBJULAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.227511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1503465
• LogD (pH = 7.4): 1.1522564
• Log P: 1.1522808
• 摩尔折射率: 105.9178 cm^3
• 极化性: 36.216316 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8