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

• ChemBase编号: 766559
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H30N4O2/c1-3-29-23-11-10-19(26-20-13-17-7-4-5-8-18(17)14-20)15-22(23)24(27-29)25(30)28(2)16-21-9-6-12-31-21/h4-9,12,19-20,26H,3,10-11,13-16H2,1-2H3
• InChIKey: VZJHJKKPMOQIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(2-furylmethyl)-N-methyl-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): 0.28631565
• LogD (pH = 7.4): 1.1214933
• Log P: 3.494594
• 摩尔折射率: 133.176 cm^3
• 极化性: 45.959923 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5