5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 492605
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)8-9-14(3)21-19(25)17-10-15(22-23-17)11-24-12-20-16-6-4-5-7-18(16)24/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: OONXPFGNOBMHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(1,4-dimethylpentyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.611569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.078828
• LogD (pH = 7.4): 3.3334482
• Log P: 3.3640668
• 摩尔折射率: 99.0878 cm^3
• 极化性: 38.541977 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: 2.27
• LOG S: -3.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7