N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 836219
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cccc(c1)Cn1cccn1)C1CCCCC1
• InChI: InChI=1S/C22H27N5O/c1-25-15-19(14-24-25)17-27(21-9-3-2-4-10-21)22(28)20-8-5-7-18(13-20)16-26-12-6-11-23-26/h5-8,11-15,21H,2-4,9-10,16-17H2,1H3
• InChIKey: RXPYIVNUGXAEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3749714
• LogD (pH = 7.4): 3.3751726
• Log P: 3.3751752
• 摩尔折射率: 132.976 cm^3
• 极化性: 41.641422 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6