N-[(4-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 349479
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(F)cc1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27FN4O/c1-25-19-10-9-17(23-14-15-5-7-16(22)8-6-15)13-18(19)20(24-25)21(27)26-11-3-2-4-12-26/h5-8,17,23H,2-4,9-14H2,1H3
• InChIKey: AAPBXWHYPKLSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-fluorobenzyl)-1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.23
• 极化表面积: 50.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16934349
• LogD (pH = 7.4): 1.1089417
• Log P: 2.9578178
• 摩尔折射率: 116.0475 cm^3
• 极化性: 39.322197 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4