N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 472003
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)8-13(16-18-10-19-24(16)4)20-17(25)14-9-12(21-22-14)15-6-5-7-23(15)3/h5-7,9-11,13H,8H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: SKDMEJGSBFQLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.366274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8901291
• LogD (pH = 7.4): 1.8856844
• Log P: 1.8902386
• 摩尔折射率: 108.0798 cm^3
• 极化性: 36.87701 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6