1-benzyl-N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 782791
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1oc(cc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-9-11-19(29-16)14-24-18-10-12-21-20(13-18)22(23(28)26(2)3)25-27(21)15-17-7-5-4-6-8-17/h4-9,11,18,24H,10,12-15H2,1-3H3
• InChIKey: NUPWAKCPFZOFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[(5-methyl-2-furyl)methyl]amino}-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): 0.30858028
• LogD (pH = 7.4): 2.0306854
• Log P: 2.9490309
• 摩尔折射率: 125.8423 cm^3
• 极化性: 43.084152 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: 1.92
• LOG S: -4.87
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6