1-ethyl-N-methyl-5-[(2-phenylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 663825
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCc1ccccc1)CC2)CC
• InChI: InChI=1S/C19H26N4O/c1-3-23-17-10-9-15(13-16(17)18(22-23)19(24)20-2)21-12-11-14-7-5-4-6-8-14/h4-8,15,21H,3,9-13H2,1-2H3,(H,20,24)
• InChIKey: HXIZEIZNXJLJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82342255
• LogD (pH = 7.4): -0.0064115496
• Log P: 2.3865428
• 摩尔折射率: 108.296 cm^3
• 极化性: 36.628548 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: 2.03
• LOG S: -4.33
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5