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

• ChemBase编号: 766284
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCN(CC)CC)C(=O)N(C)C
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H37N5O/c1-7-24(8-2)12-11-21-16-9-10-18-17(13-16)19(20(26)23(5)6)22-25(18)14-15(3)4/h15-16,21H,7-14H2,1-6H3
• InChIKey: OXCKEQZOEHSGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.472899
• LogD (pH = 7.4): -0.054904338
• Log P: 2.2168403
• 摩尔折射率: 120.337 cm^3
• 极化性: 41.52884 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5