3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 511612
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nc2c([nH]1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-22-12-14(11-19-22)13-23(9-10-25-2)18(24)8-7-17-20-15-5-3-4-6-16(15)21-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: WEUOJGLPQMPNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71942365
• LogD (pH = 7.4): 0.9491961
• Log P: 0.9531987
• 摩尔折射率: 106.4776 cm^3
• 极化性: 37.592113 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.32
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8