1-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 779188
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(n(nc1)CC)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cnn(c1C)CC)C
• InChI: InChI=1S/C18H23N5O2/c1-5-23-12(2)14(11-19-23)18(24)22(3)9-8-17-20-15-7-6-13(25-4)10-16(15)21-17/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: TVEQKWSWBVRLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9618598
• LogD (pH = 7.4): 1.4078733
• Log P: 1.4187068
• 摩尔折射率: 107.7442 cm^3
• 极化性: 37.28776 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.08
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6