N,N-dimethyl-1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 568716
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17(2)16-27-21-13-12-19(15-20(21)22(25-27)23(28)26(3)4)24-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,17,19,24H,8,11-16H2,1-4H3
• InChIKey: KHAQVRWVESFVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7276898
• LogD (pH = 7.4): 1.4900961
• Log P: 3.9422827
• 摩尔折射率: 126.7893 cm^3
• 极化性: 44.00141 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7