N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 411476
• 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)NCc1c(n2c(ncc2)C)cccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-18(15(2)24(4)23-14)9-10-20(26)22-13-17-7-5-6-8-19(17)25-12-11-21-16(25)3/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,26)
• InChIKey: BWKUQMLHGVRGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.552353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8876588
• LogD (pH = 7.4): 1.7081614
• Log P: 1.8417901
• 摩尔折射率: 124.3318 cm^3
• 极化性: 39.435852 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: 1.38
• LOG S: -2.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6