N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 651789
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(C)nn(c1C)C)c[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-13-17(14(2)24(3)23-13)6-8-20(25)21-10-9-15-12-22-19-7-5-16(26-4)11-18(15)19/h5,7,11-12,22H,6,8-10H2,1-4H3,(H,21,25)
• InChIKey: YPKPOWVMEHLTGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1827927
• LogD (pH = 7.4): 2.185281
• Log P: 2.1853127
• 摩尔折射率: 114.2474 cm^3
• 极化性: 40.148834 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7