3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase编号: 317288
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H24N4O/c25-20(10-9-14-13-22-17-7-3-1-5-15(14)17)21-12-11-19-16-6-2-4-8-18(16)23-24-19/h1,3,5,7,13,22H,2,4,6,8-12H2,(H,21,25)(H,23,24)
• InChIKey: QHSSEHNAENQAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Log P: 2.9058464
• 摩尔折射率: 99.8733 cm^3
• 极化性: 38.83918 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.498332
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9049656
• LogD (pH = 7.4): 2.9058352

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.44
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 3