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

• ChemBase编号: 498397
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(OC)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H28N4O3/c1-26(15-18-8-6-12-30-18)23(28)22-19-13-17(10-11-20(19)27(2)25-22)24-14-16-7-4-5-9-21(16)29-3/h4-9,12,17,24H,10-11,13-15H2,1-3H3
• InChIKey: TUDCVCDHSTVLAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41196898
• LogD (pH = 7.4): 1.1072173
• Log P: 2.591798
• 摩尔折射率: 127.1558 cm^3
• 极化性: 43.842644 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.35
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6