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

• ChemBase编号: 567895
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(F)ccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H27FN4O/c1-29-23-10-9-21(27-15-17-5-4-8-20(26)13-17)14-22(23)24(28-29)25(31)30-12-11-18-6-2-3-7-19(18)16-30/h2-8,13,21,27H,9-12,14-16H2,1H3
• InChIKey: PFQXNEYZSWOOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76225156
• LogD (pH = 7.4): 2.0904052
• Log P: 3.8718133
• 摩尔折射率: 131.8277 cm^3
• 极化性: 45.21494 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4