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

• ChemBase编号: 824468
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCCO1
• InChI: InChI=1S/C17H19N5O2/c1-12-18-14-6-2-3-7-16(14)21(12)11-13-10-15(20-19-13)17(23)22-8-4-5-9-24-22/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: MRHNHXKWXSUVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.278642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1425203
• LogD (pH = 7.4): 1.7735602
• Log P: 1.7956462
• 摩尔折射率: 89.8744 cm^3
• 极化性: 34.741215 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.84
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3