5-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 536028
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)cccc1OC
• InChI: InChI=1S/C24H30N4O4/c1-27(15-18-8-6-12-32-18)24(29)22-19-13-17(10-11-20(19)28(2)26-22)25-14-16-7-5-9-21(30-3)23(16)31-4/h5-9,12,17,25H,10-11,13-15H2,1-4H3
• InChIKey: PDXDYMJDGDVPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,3-dimethoxybenzyl)amino]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5127613
• LogD (pH = 7.4): 1.0674676
• Log P: 2.4341269
• 摩尔折射率: 133.619 cm^3
• 极化性: 46.374256 Å^3
• 极化表面积: 81.76 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.99
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6