4-cyano-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 395135
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1cc(cn1C)C#N)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H21N5O2/c1-4-24(19(25)17-9-13(11-20)12-23(17)2)8-7-18-21-15-6-5-14(26-3)10-16(15)22-18/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,21,22)
• InChIKey: IKNMXILEOXELQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 98.9457 cm^3
• 极化性: 38.255424 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4141427
• LogD (pH = 7.4): 1.86011
• Log P: 1.870943

Provided by Chembridge

• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.06