3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]propanamide

• ChemBase编号: 748261
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-13-12-16-6-4-5-7-18(16)23(13)11-10-20-19(24)9-8-17-14(2)15(3)21-22-17/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: IDPHGGWXHRNYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(2-methylindol-1-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.511239
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6868603
• LogD (pH = 7.4): 2.687096
• Log P: 2.6870992
• 摩尔折射率: 97.3619 cm^3
• 极化性: 37.651672 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.15
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6