3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 749830
• 分子式: C18H28F3N5O
• 平均质量: 387.4430296
• 单一同位素质量: 387.2245952
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(F)(F)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H28F3N5O/c1-3-6-26-15-5-4-13(22-12-18(19,20)21)11-14(15)16(23-26)17(27)25-9-7-24(2)8-10-25/h13,22H,3-12H2,1-2H3
• InChIKey: ROBWUPLDJQGDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65509814
• LogD (pH = 7.4): 1.8479698
• Log P: 1.9218228
• 摩尔折射率: 109.8493 cm^3
• 极化性: 36.41457 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3