N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 637149
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c25-20(17-14-22-23-19(17)16-7-2-1-3-8-16)21-11-13-24-12-10-15-6-4-5-9-18(15)24/h1-9,14H,10-13H2,(H,21,25)(H,22,23)
• InChIKey: TUGOOXQGVOXUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.944846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3271117
• LogD (pH = 7.4): 3.3331544
• Log P: 3.334475
• 摩尔折射率: 100.3119 cm^3
• 极化性: 38.238773 Å^3
• 极化表面积: 61.02 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: 2.94
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5