N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 631204
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c24-19(18-15-7-2-3-8-16(15)21-22-18)20-11-5-12-23-13-10-14-6-1-4-9-17(14)23/h1,4,6,9H,2-3,5,7-8,10-13H2,(H,20,24)(H,21,22)
• InChIKey: ZNEKJPYGJYKTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9058607
• LogD (pH = 7.4): 2.9627802
• Log P: 2.9635572
• 摩尔折射率: 97.5548 cm^3
• 极化性: 35.593887 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: 2.4
• LOG S: -3.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5