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

• ChemBase编号: 496406
• 分子式: C22H24F2N4O2
• 平均质量: 414.4483664
• 单一同位素质量: 414.18673247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(cc(cc1)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H24F2N4O2/c1-27(13-17-4-3-9-30-17)22(29)21-18-11-16(7-8-20(18)28(2)26-21)25-12-14-5-6-15(23)10-19(14)24/h3-6,9-10,16,25H,7-8,11-13H2,1-2H3
• InChIKey: AQORBUAPRGGQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,4-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,4-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,4-difluorobenzyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18954141
• LogD (pH = 7.4): 1.8425443
• Log P: 3.0348732
• 摩尔折射率: 121.1254 cm^3
• 极化性: 40.723953 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.79
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6