N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 649073
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H18N6O/c1-11-19-12(2)22(21-11)9-8-17-16(23)14-10-18-20-15(14)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,20)
• InChIKey: YWHVQAHNLREIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5513818
• LogD (pH = 7.4): 1.5511101
• Log P: 1.5523537
• 摩尔折射率: 99.7163 cm^3
• 极化性: 33.64946 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5