5-[(2,3-dihydro-1H-inden-2-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 688955
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C24H28N4O2/c1-27(15-20-8-5-11-30-20)24(29)23-21-14-18(9-10-22(21)28(2)26-23)25-19-12-16-6-3-4-7-17(16)13-19/h3-8,11,18-19,25H,9-10,12-15H2,1-2H3
• InChIKey: OJLCHBVFDFMXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-furylmethyl)-N,1-dimethyl-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): -0.07061903
• LogD (pH = 7.4): 0.76322347
• Log P: 3.1377861
• 摩尔折射率: 128.4274 cm^3
• 极化性: 44.119324 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.96
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5