2-methyl-1-{[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 500293
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCSCC1
• InChI: InChI=1S/C17H19N5OS/c1-12-18-14-4-2-3-5-16(14)22(12)11-13-10-15(20-19-13)17(23)21-6-8-24-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,19,20)
• InChIKey: GCIMYUWOEDMLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[5-(thiomorpholine-4-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-{[3-(4-thiomorpholinylcarbonyl)-1H-pyrazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.491056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94674116
• LogD (pH = 7.4): 1.5749558
• Log P: 1.5999045
• 摩尔折射率: 96.3433 cm^3
• 极化性: 37.107174 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3