N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 334511
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1nccn1C
• InChI: InChI=1S/C16H20N6O2/c1-20-6-3-4-14(20)12-10-13(19-18-12)16(24)22(8-9-23)11-15-17-5-7-21(15)2/h3-7,10,23H,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: INDSKFYCYCHZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5838189
• LogD (pH = 7.4): -0.057710245
• Log P: -0.035196055
• 摩尔折射率: 90.8753 cm^3
• 极化性: 34.7088 Å^3
• 极化表面积: 91.97 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: -1.15
• LOG S: -1.92
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 6