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

• ChemBase编号: 227448
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O/c23-18(17-14-6-2-4-8-16(14)21-22-17)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1,3,5,7,11,20H,2,4,6,8-10H2,(H,19,23)(H,21,22)
• InChIKey: KLVJPGIXBCVWPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283358
• PubChem CID: 71754578

理论计算性质

• Acid pKa: 13.434858
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0658364
• LogD (pH = 7.4): 3.0658402
• Log P: 3.0658407
• 摩尔折射率: 91.3163 cm^3
• 极化性: 34.941364 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds