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

• ChemBase编号: 432935
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-21-13(2)24(23-12)9-5-8-19-18(25)16-11-20-22-17(16)14-6-4-7-15(10-14)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,25)(H,20,22)
• InChIKey: WYPULPXVFSIQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.428328
• LogD (pH = 7.4): 1.4274441
• Log P: 1.4293251
• 摩尔折射率: 111.0449 cm^3
• 极化性: 38.0141 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7