N-methyl-N-(quinolin-6-ylmethyl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 362859
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: CN(C(=O)CCn1nc(c(c1C)C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H24N4O/c1-14-15(2)22-24(16(14)3)11-9-20(25)23(4)13-17-7-8-19-18(12-17)6-5-10-21-19/h5-8,10,12H,9,11,13H2,1-4H3
• InChIKey: HULCUBXZCRPABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-6-ylmethyl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-(quinolin-6-ylmethyl)-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-methyl-N-(quinolin-6-ylmethyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4439669
• LogD (pH = 7.4): 2.4824793
• Log P: 2.4829922
• 摩尔折射率: 110.6773 cm^3
• 极化性: 39.063576 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5