N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(3-methylbutyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 673160
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)9-10-23(4)19(25)17-11-15(21-22-17)12-24-14(3)20-16-7-5-6-8-18(16)24/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: LFHJOQUFYDZILE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.516798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.196503
• LogD (pH = 7.4): 2.8249114
• Log P: 2.849664
• 摩尔折射率: 99.4054 cm^3
• 极化性: 38.46134 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.81
• LOG S: -4.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5