N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 535680
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n(c(c(c1C)CCC(=O)NC(CCn1ncnc1)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ncnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N6O/c1-15-18(16(2)25(3)24-15)9-10-20(27)23-19(17-7-5-4-6-8-17)11-12-26-14-21-13-22-26/h4-8,13-14,19H,9-12H2,1-3H3,(H,23,27)
• InChIKey: BHAPGJZWBZWNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6155839
• LogD (pH = 7.4): 1.618314
• Log P: 1.618349
• 摩尔折射率: 128.6448 cm^3
• 极化性: 39.79087 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.88
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8