N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 654854
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)COCc1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-15-16(6-12)20-17(19-15)10-26-11-18(24)23(2)8-13-7-14(9-25-3)22-21-13/h4-7H,8-11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: NDJPRGZPMWFTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.247316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63527375
• LogD (pH = 7.4): 0.74450713
• Log P: 0.74616826
• 摩尔折射率: 97.8264 cm^3
• 极化性: 38.286915 Å^3
• 极化表面积: 96.13 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: 1.06
• LOG S: -2.71
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 8