5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 331271
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-21(22-12-6-9-16-7-2-1-3-8-16)19-13-17(24-25-19)14-26-15-23-18-10-4-5-11-20(18)26/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,22,27)(H,24,25)
• InChIKey: KHMIJSIMVDQBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.628522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0644755
• LogD (pH = 7.4): 3.320016
• Log P: 3.349708
• 摩尔折射率: 105.6144 cm^3
• 极化性: 40.778664 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7