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

• ChemBase编号: 538513
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-28-22-10-9-20(26-17-25(31)12-5-2-6-13-25)15-21(22)23(27-28)24(30)29-14-11-18-7-3-4-8-19(18)16-29/h3-4,7-8,20,26,31H,2,5-6,9-17H2,1H3
• InChIKey: WFXIZNMNAVHCMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14148827
• LogD (pH = 7.4): 0.91958416
• Log P: 3.0375755
• 摩尔折射率: 134.1948 cm^3
• 极化性: 46.912254 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.64
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4