N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 761910
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-20-9-5-3-7-16(20)17-14-18(24-23-17)21(26)22-11-13-25-12-10-15-6-2-4-8-19(15)25/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KIZOVODGZRJQHW-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-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.183533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0893877
• LogD (pH = 7.4): 3.0897958
• Log P: 3.0968049
• 摩尔折射率: 106.6526 cm^3
• 极化性: 40.745613 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6