N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 585714
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H22N6O/c1-9-13(10(2)19(5)17-9)14(21)15-7-6-8-20-12(4)16-11(3)18-20/h6-8H2,1-5H3,(H,15,21)
• InChIKey: XJCFEHMZWABBHG-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]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethylpyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.853759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027259838
• LogD (pH = 7.4): -0.025836816
• Log P: -0.025818516
• 摩尔折射率: 104.7747 cm^3
• 极化性: 29.872671 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.1
• LOG S: -2.71
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5