3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase编号: 335380
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCn1c(CO)nc2c1cccc2)C
• InChI: InChI=1S/C18H23N5O3/c1-22(10-13-9-14(12-26-2)21-20-13)18(25)7-8-23-16-6-4-3-5-15(16)19-17(23)11-24/h3-6,9,24H,7-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: QMPOZZZJUKMPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.773303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7436993E-4
• LogD (pH = 7.4): 0.049621075
• Log P: 0.05030917
• 摩尔折射率: 97.6301 cm^3
• 极化性: 38.292416 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 8