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

• ChemBase编号: 373867
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C23H32N4O2/c1-23(2,15-28)14-24-18-8-9-20-19(12-18)21(25-26(20)3)22(29)27-11-10-16-6-4-5-7-17(16)13-27/h4-7,18,24,28H,8-15H2,1-3H3
• InChIKey: RMJVZIXSXOAYJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82394177
• LogD (pH = 7.4): 0.2856811
• Log P: 2.3461711
• 摩尔折射率: 126.9157 cm^3
• 极化性: 43.957718 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -4.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5