5-(ethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 819831
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC)C(=O)NC
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C19H26N4O/c1-3-21-15-9-10-17-16(13-15)18(19(24)20-2)22-23(17)12-11-14-7-5-4-6-8-14/h4-8,15,21H,3,9-13H2,1-2H3,(H,20,24)
• InChIKey: QOWZGARGCUSTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(ethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(ethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8132184
• LogD (pH = 7.4): 0.10266066
• Log P: 2.3865428
• 摩尔折射率: 108.296 cm^3
• 极化性: 36.62795 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.28
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4