methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 746235
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-10-18(11-16(2)21-15)23-8-6-22(7-9-23)13-17-12-20-24(14-17)5-4-19(25)26-3/h10-12,14H,4-9,13H2,1-3H3
• InChIKey: LUCJKMPFKZHLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5358033
• LogD (pH = 7.4): -0.80402285
• Log P: 0.9867004
• 摩尔折射率: 112.6319 cm^3
• 极化性: 38.636173 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.04
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7