N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 520865
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H14ClN5O2/c19-11-3-6-13-15(7-11)22-17(21-13)9-20-18(26)16-8-14(23-24-16)10-1-4-12(25)5-2-10/h1-8,25H,9H2,(H,20,26)(H,21,22)(H,23,24)
• InChIKey: PAKPUAXAVMLEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.141676
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.576275
• LogD (pH = 7.4): 2.6798599
• Log P: 2.6892002
• 摩尔折射率: 97.998 cm^3
• 极化性: 39.138897 Å^3
• 极化表面积: 106.69 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: 4
• Log P: 1.44
• LOG S: -2.53
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4