N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 563909
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccc2c(c1)nc[nH]2)C)CC
• InChI: InChI=1S/C17H21N5O/c1-4-13(5-2)22-16(11(3)9-20-22)21-17(23)12-6-7-14-15(8-12)19-10-18-14/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: XAEVJWABHNEBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.584538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.13968
• LogD (pH = 7.4): 3.1995285
• Log P: 3.2003891
• 摩尔折射率: 101.9153 cm^3
• 极化性: 34.958168 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.54
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5