1-(4-fluorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 485835
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC1CCN(Cc2occc2)CC1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H31FN4O/c1-25(2)14-23(28-19-9-11-29(12-10-19)17-21-4-3-13-31-21)22-16-27-30(24(22)15-25)20-7-5-18(26)6-8-20/h3-8,13,16,19,23,28H,9-12,14-15,17H2,1-2H3
• InChIKey: RRXBXQGCLKFMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-[1-(2-furylmethyl)-4-piperidinyl]-6,6-dimethyl-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): -0.49687997
• LogD (pH = 7.4): 1.5492042
• Log P: 3.9115937
• 摩尔折射率: 121.5757 cm^3
• 极化性: 47.120663 Å^3
• 极化表面积: 46.23 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: 4.71
• LOG S: -4.93
• 极化表面积: 46.23 Å^2
• 可自由旋转的化学键: 5