5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 470479
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n12c(nnc1CCC2)CNC(=O)c1n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H22N8O/c1-11(2)16-18-5-7-24(16)10-12-8-13(21-20-12)17(26)19-9-15-23-22-14-4-3-6-25(14)15/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: KFBXQZYZKQABLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.613369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8157278
• LogD (pH = 7.4): -0.016972147
• Log P: 0.019473486
• 摩尔折射率: 98.6755 cm^3
• 极化性: 35.66616 Å^3
• 极化表面积: 106.31 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: 5
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.54
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6