N-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 474891
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c2c(cn1)C(NCc1cc(c3oc(cc3)C)ccc1)CCC2)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H24N4O/c1-17-11-12-23(29-17)19-7-4-6-18(14-19)15-26-21-8-5-9-22-20(21)16-27-28(22)24-10-2-3-13-25-24/h2-4,6-7,10-14,16,21,26H,5,8-9,15H2,1H3
• InChIKey: QYDLRNQLMHIDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[3-(5-methyl-2-furyl)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4358089
• LogD (pH = 7.4): 3.0198948
• Log P: 4.378591
• 摩尔折射率: 115.327 cm^3
• 极化性: 44.97337 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.0
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5