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

• ChemBase编号: 365195
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H25N5O/c1-10-8-11(2)21(20-10)12(3)9-17-16(22)7-6-15-13(4)14(5)18-19-15/h8,12H,6-7,9H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: PHPMGFIYLPJWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3374386
• LogD (pH = 7.4): 1.3404281
• Log P: 1.3404664
• 摩尔折射率: 99.2924 cm^3
• 极化性: 32.851864 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6