4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)butanamide

• ChemBase编号: 864275
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1n(c(cc1C)C)CCCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O/c1-15-13-16(2)24(22-15)12-6-10-20(25)23(3)14-17-7-4-9-19-18(17)8-5-11-21-19/h4-5,7-9,11,13H,6,10,12,14H2,1-3H3
• InChIKey: VJKMQZUECUPUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(5-quinolinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.237085
• LogD (pH = 7.4): 2.2579603
• Log P: 2.2582319
• 摩尔折射率: 110.3911 cm^3
• 极化性: 39.14408 Å^3
• 极化表面积: 51.02 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: 2.29
• LOG S: -3.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6