1-(3-fluorophenyl)-6,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 567399
• 分子式: C26H32FN5
• 平均质量: 433.5641832
• 单一同位素质量: 433.26417427
• SMILES: c12c(C(NC3CCN(Cc4cnccc4)CC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H32FN5/c1-26(2)14-24(23-17-29-32(25(23)15-26)22-7-3-6-20(27)13-22)30-21-8-11-31(12-9-21)18-19-5-4-10-28-16-19/h3-7,10,13,16-17,21,24,30H,8-9,11-12,14-15,18H2,1-2H3
• InChIKey: NKCUSVUEPYJYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.756358
• LogD (pH = 7.4): 1.2753134
• Log P: 3.6336746
• 摩尔折射率: 127.0279 cm^3
• 极化性: 49.369522 Å^3
• 极化表面积: 45.98 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: 4.04
• LOG S: -4.85
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5