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

• ChemBase编号: 396509
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H18N6OS/c1-20-6-4-5-13(20)11-7-12(19-18-11)14(22)16-8-10-9-17-15(23-3)21(10)2/h4-7,9H,8H2,1-3H3,(H,16,22)(H,18,19)
• InChIKey: JVGABEVYMWRETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4957196
• LogD (pH = 7.4): 1.5846692
• Log P: 1.5905317
• 摩尔折射率: 92.469 cm^3
• 极化性: 35.304085 Å^3
• 极化表面积: 80.53 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: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.97
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5