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

• ChemBase编号: 759679
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCc1cnn(c1)C
• InChI: InChI=1S/C21H32N4O3/c1-24-14-18(13-23-24)7-8-22-12-17-5-6-20(27-2)21(11-17)28-16-19(26)15-25-9-3-4-10-25/h5-6,11,13-14,19,22,26H,3-4,7-10,12,15-16H2,1-2H3
• InChIKey: IAMOWELTDAUFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.826192
• LogD (pH = 7.4): -2.0408664
• Log P: 1.4513535
• 摩尔折射率: 122.026 cm^3
• 极化性: 42.964638 Å^3
• 极化表面积: 71.78 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: 1.07
• LOG S: -2.65
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10