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

• ChemBase编号: 373959
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)OC)OC)OC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N4O5/c1-28(15-18-7-6-10-34-18)25(30)23-19-13-17(8-9-20(19)29(2)27-23)26-14-16-11-21(31-3)24(33-5)22(12-16)32-4/h6-7,10-12,17,26H,8-9,13-15H2,1-5H3
• InChIKey: BBXUWZRKDOHUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[(3,4,5-trimethoxybenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8045647
• LogD (pH = 7.4): 0.5900481
• Log P: 2.2764556
• 摩尔折射率: 140.0822 cm^3
• 极化性: 48.910427 Å^3
• 极化表面积: 90.99 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: 8
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.48
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 6