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

• ChemBase编号: 848871
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN(CC)CC)C(=O)NCCc1ccccc1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)CC
• InChI: InChI=1S/C23H35N5O/c1-4-28(5-2)16-15-24-19-11-12-21-20(17-19)22(26-27(21)3)23(29)25-14-13-18-9-7-6-8-10-18/h6-10,19,24H,4-5,11-17H2,1-3H3,(H,25,29)
• InChIKey: WFYIAUBSTOOQHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9284853
• LogD (pH = 7.4): 0.48877147
• Log P: 2.7619953
• 摩尔折射率: 131.0637 cm^3
• 极化性: 45.603542 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7