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

• ChemBase编号: 355639
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(c(cc1C)C)CCCN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-13-12-14(2)21(19-13)11-7-10-20(4)15(3)17(22)18-16-8-5-6-9-16/h12,15-16H,5-11H2,1-4H3,(H,18,22)
• InChIKey: AMHZHOGLGLRYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0605878
• LogD (pH = 7.4): 0.71566063
• Log P: 1.6288245
• 摩尔折射率: 101.2977 cm^3
• 极化性: 34.68349 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.36
• LOG S: -3.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7