N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 625200
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(Cn2nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H21N5O/c1-26(16-20-14-21(25-24-20)18-8-3-2-4-9-18)22(28)19-10-5-7-17(13-19)15-27-12-6-11-23-27/h2-14H,15-16H2,1H3,(H,24,25)
• InChIKey: ZGSRJQCMHULSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4050527
• LogD (pH = 7.4): 3.405302
• Log P: 3.4053054
• 摩尔折射率: 121.3875 cm^3
• 极化性: 42.368572 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6