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

• ChemBase编号: 477851
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1n(cc(c1)CNCc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCc1cnn(c1)C
• InChI: InChI=1S/C24H30N4O2/c1-27-15-19(13-26-27)12-25-14-21-7-4-5-9-24(21)30-18-23(29)17-28-11-10-20-6-2-3-8-22(20)16-28/h2-9,13,15,23,25,29H,10-12,14,16-18H2,1H3
• InChIKey: XFSYVKMLNWEGNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.329119
• LogD (pH = 7.4): 1.1763766
• Log P: 2.6789277
• 摩尔折射率: 131.189 cm^3
• 极化性: 46.359116 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9