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

• ChemBase编号: 641771
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H30N4O3/c1-27(16-20-5-4-14-31-20)24(29)23-21-15-18(8-11-22(21)28(2)26-23)25-13-12-17-6-9-19(30-3)10-7-17/h4-7,9-10,14,18,25H,8,11-13,15-16H2,1-3H3
• InChIKey: OXLLYIWROCUNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]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): -0.3288956
• LogD (pH = 7.4): 0.49478602
• Log P: 2.8804593
• 摩尔折射率: 131.9108 cm^3
• 极化性: 45.60761 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.6
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7