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

• ChemBase编号: 782287
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(nn(c1CCC(C2)N(Cc1occc1)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C23H28N4O2/c1-26(16-19-9-6-14-29-19)18-10-11-21-20(15-18)22(25-27(21)2)23(28)24-13-12-17-7-4-3-5-8-17/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: DQUNUUFZNAEGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29729548
• LogD (pH = 7.4): 2.0430224
• Log P: 3.1975026
• 摩尔折射率: 125.8456 cm^3
• 极化性: 43.161156 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.33
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7