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

• ChemBase编号: 504037
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)CC
• Canonical SMILES: CCN(Cc1ccc(cc1OCC(CN1CCCC1)O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C22H34N4O3/c1-4-25(14-18-12-23-24(2)13-18)15-19-7-8-21(28-3)11-22(19)29-17-20(27)16-26-9-5-6-10-26/h7-8,11-13,20,27H,4-6,9-10,14-17H2,1-3H3
• InChIKey: NELVAJDBISDCKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0677912
• LogD (pH = 7.4): 0.13030234
• Log P: 1.9025482
• 摩尔折射率: 127.3143 cm^3
• 极化性: 44.87886 Å^3
• 极化表面积: 62.99 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: 1
• Log P: 2.31
• LOG S: -1.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9