N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 572328
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H20N4O/c1-15-14-18-4-2-3-5-20(18)25(15)13-12-22-21(26)17-8-6-16(7-9-17)19-10-11-23-24-19/h2-11,14H,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CDJVIKKVIIGUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.708393
• LogD (pH = 7.4): 3.7085402
• Log P: 3.708542
• 摩尔折射率: 103.7066 cm^3
• 极化性: 41.23544 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.86
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5