1-[2-methoxy-5-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 461580
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: n1[nH]cc(c1)CCN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(CCc1cn[nH]c1)C
• InChI: InChI=1S/C23H37N5O3/c1-26-8-4-9-28(12-11-26)17-21(29)18-31-23-13-19(5-6-22(23)30-3)16-27(2)10-7-20-14-24-25-15-20/h5-6,13-15,21,29H,4,7-12,16-18H2,1-3H3,(H,24,25)
• InChIKey: BPALIKJICZUKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.063325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.286517
• LogD (pH = 7.4): -1.99823
• Log P: 1.2120073
• 摩尔折射率: 125.4792 cm^3
• 极化性: 48.25487 Å^3
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.71
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 10