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

• ChemBase编号: 613832
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H17N7O/c1-21-6-2-4-12(21)10-8-11(18-17-10)15(23)16-9-14-20-19-13-5-3-7-22(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,16,23)(H,17,18)
• InChIKey: IXCDWGIJDMGOFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.369824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17959608
• LogD (pH = 7.4): -0.18367577
• Log P: -0.17915407
• 摩尔折射率: 87.2385 cm^3
• 极化性: 32.408764 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.86
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4