2-{4-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 452617
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H33N5O2/c1-30-24-11-10-22(31-14-16-32(17-15-31)25-8-4-5-9-26(25)34)18-23(24)27(29-30)28(35)33-13-12-20-6-2-3-7-21(20)19-33/h2-9,22,34H,10-19H2,1H3
• InChIKey: UYXWOPZTZJTBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.1992235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8525245
• LogD (pH = 7.4): 3.479976
• Log P: 3.8223605
• 摩尔折射率: 150.8229 cm^3
• 极化性: 52.108253 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.04
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3