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

• ChemBase编号: 577506
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1n(ccc1)CCCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCCn1cccn1
• InChI: InChI=1S/C21H32N4O3/c1-27-20-7-6-18(15-22-8-4-12-25-13-5-9-23-25)21(14-20)28-17-19(26)16-24-10-2-3-11-24/h5-7,9,13-14,19,22,26H,2-4,8,10-12,15-17H2,1H3
• InChIKey: RYWOPUYLWOKXJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9303255
• LogD (pH = 7.4): -1.9061825
• Log P: 1.2998998
• 摩尔折射率: 121.6128 cm^3
• 极化性: 43.0418 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.29
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11