5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 709443
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H21N7O/c1-13(2)26-8-7-20-18(26)10-21-19(27)16-9-14(23-24-16)11-25-12-22-15-5-3-4-6-17(15)25/h3-9,12-13H,10-11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: GYIFGQZSHHNNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-isopropylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.591276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7601408
• LogD (pH = 7.4): 1.5214657
• Log P: 1.5682336
• 摩尔折射率: 102.6043 cm^3
• 极化性: 39.338364 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6