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

• ChemBase编号: 681211
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)N(Cc1ccco1)C
• InChI: InChI=1S/C25H31N5O3/c1-27(17-19-6-5-15-33-19)25(32)24-20-16-18(9-10-21(20)28(2)26-24)29-11-13-30(14-12-29)22-7-3-4-8-23(22)31/h3-8,15,18,31H,9-14,16-17H2,1-2H3
• InChIKey: AZQLWGJKOXTVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-[4-(2-hydroxyphenyl)-1-piperazinyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1992235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8728464
• LogD (pH = 7.4): 2.5003138
• Log P: 2.8427188
• 摩尔折射率: 139.9042 cm^3
• 极化性: 47.877026 Å^3
• 极化表面积: 77.98 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.79
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 5