N-cyclopentyl-2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}propanamide

• ChemBase编号: 751955
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1[nH]c(c(c1C)CCCNC(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H28N4O/c1-11-15(12(2)20-19-11)9-6-10-17-13(3)16(21)18-14-7-4-5-8-14/h13-14,17H,4-10H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: BZKPBPMMSDTQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.518995
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2561402
• LogD (pH = 7.4): 0.3034137
• Log P: 1.7181228
• 摩尔折射率: 85.8012 cm^3
• 极化性: 32.844624 Å^3
• 极化表面积: 69.81 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: 1.3
• LOG S: -2.44
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7