N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 415266
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: c1(n(ncc1)C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1ccnn1C
• InChI: InChI=1S/C14H14ClN5O/c1-20-12(4-7-17-20)14(21)16-6-5-13-18-10-3-2-9(15)8-11(10)19-13/h2-4,7-8H,5-6H2,1H3,(H,16,21)(H,18,19)
• InChIKey: VOZWHKOQFZYFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7037735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1682149
• LogD (pH = 7.4): 1.3180346
• Log P: 1.3203785
• 摩尔折射率: 91.1683 cm^3
• 极化性: 31.210129 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.76
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4