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

• ChemBase编号: 561153
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O/c1-14-13-17-7-4-5-9-19(17)24(14)12-10-20(25)21-11-6-8-18-15(2)22-23-16(18)3/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: PABFEDRMDYQQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128715
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7163482
• LogD (pH = 7.4): 2.7197497
• Log P: 2.719793
• 摩尔折射率: 102.091 cm^3
• 极化性: 39.49393 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7