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

• ChemBase编号: 570873
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H21N7O/c1-11(2)23-10-17-20-15(23)9-22(4)16(24)13-8-12(18-19-13)14-6-5-7-21(14)3/h5-8,10-11H,9H2,1-4H3,(H,18,19)
• InChIKey: NXLPMDDCCBKJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.344225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46765375
• LogD (pH = 7.4): 0.46304622
• Log P: 0.46783727
• 摩尔折射率: 93.9666 cm^3
• 极化性: 35.046288 Å^3
• 极化表面积: 84.63 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: -0.43
• LOG S: -2.53
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5