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

• ChemBase编号: 688791
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(ncc(c1)C(=O)NCCCn1nc(nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-21-14(2)23(22-13)10-6-9-19-18(25)15-11-20-24(12-15)16-7-4-5-8-17(16)26-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,25)
• InChIKey: KJIWUXZMBZMLGL-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]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0714688
• LogD (pH = 7.4): 1.072408
• Log P: 1.0724205
• 摩尔折射率: 110.955 cm^3
• 极化性: 37.346966 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7