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

• ChemBase编号: 598297
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)11-14-12-17(24(4)22-14)19(25)20-10-9-18-21-15-7-5-6-8-16(15)23(18)3/h5-8,12-13H,9-11H2,1-4H3,(H,20,25)
• InChIKey: MXCXBZFHSLEPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.328185
• LogD (pH = 7.4): 2.5007415
• Log P: 2.5035038
• 摩尔折射率: 109.6282 cm^3
• 极化性: 38.3775 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6