1-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 554097
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1cnn(c1)C
• InChI: InChI=1S/C25H32N4O2/c1-28-16-21(15-27-28)9-11-26-14-20-5-4-8-25(13-20)31-19-24(30)18-29-12-10-22-6-2-3-7-23(22)17-29/h2-8,13,15-16,24,26,30H,9-12,14,17-19H2,1H3
• InChIKey: WBWPETXPBKZMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8088624
• LogD (pH = 7.4): 0.029565005
• Log P: 2.967589
• 摩尔折射率: 135.944 cm^3
• 极化性: 48.12705 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.02
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10