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

• ChemBase编号: 703377
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC1CCN(Cc2occc2)CC1)(C)C
• Canonical SMILES: CC1(C)CC(NC2CCN(CC2)Cc2ccco2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-25(2)15-23(22-17-26-29(24(22)16-25)20-7-4-3-5-8-20)27-19-10-12-28(13-11-19)18-21-9-6-14-30-21/h3-9,14,17,19,23,27H,10-13,15-16,18H2,1-2H3
• InChIKey: BZMJUXOHZMEAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-6,6-dimethyl-1-phenyl-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): -0.6395822
• LogD (pH = 7.4): 1.4065007
• Log P: 3.7688918
• 摩尔折射率: 121.3593 cm^3
• 极化性: 47.503258 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: 4.37
• LOG S: -4.56
• 极化表面积: 46.23 Å^2
• 可自由旋转的化学键: 5