N-[(2-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 592745
• 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)NCc1c(F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1F)C)N1CCCCC1
• InChI: InChI=1S/C21H27FN4O/c1-25-19-10-9-16(23-14-15-7-3-4-8-18(15)22)13-17(19)20(24-25)21(27)26-11-5-2-6-12-26/h3-4,7-8,16,23H,2,5-6,9-14H2,1H3
• InChIKey: WINPIWVNYOAVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-fluorobenzyl)-1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• Log P: 2.9578178
• 摩尔折射率: 116.0475 cm^3
• 极化性: 39.322052 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019634923
• LogD (pH = 7.4): 1.6076672

Provided by Chembridge

• Log P: 2.01
• LOG S: -5.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1