N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 820262
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(n2nccc2)ccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-15-19(16(2)24(4)22-15)9-10-20(26)23(3)14-17-7-5-8-18(13-17)25-12-6-11-21-25/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: VQSSUUSBQADSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.262478
• LogD (pH = 7.4): 2.265023
• Log P: 2.2650554
• 摩尔折射率: 115.2011 cm^3
• 极化性: 39.50413 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: 2.02
• LOG S: -3.49
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6