N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 743245
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cccc(c2)Cn2cccn2)CC1
• InChI: InChI=1S/C21H25N5O/c1-16-11-17(2)26(24-16)15-21(7-8-21)14-22-20(27)19-6-3-5-18(12-19)13-25-10-4-9-23-25/h3-6,9-12H,7-8,13-15H2,1-2H3,(H,22,27)
• InChIKey: XIDKCTNEMGJEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.917627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3251698
• LogD (pH = 7.4): 2.328277
• Log P: 2.3283167
• 摩尔折射率: 128.1052 cm^3
• 极化性: 39.72551 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7