methyl 4-[5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 313982
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1CN(Cc1n[nH]c(c1)CCC)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C19H23N5O3/c1-4-5-15-10-16(22-21-15)11-24(2)12-17-20-18(23-27-17)13-6-8-14(9-7-13)19(25)26-3/h6-10H,4-5,11-12H2,1-3H3,(H,21,22)
• InChIKey: DUGGSJUAJRXIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.405349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2713265
• LogD (pH = 7.4): 3.5596266
• Log P: 3.5648766
• 摩尔折射率: 114.0327 cm^3
• 极化性: 39.04342 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.97
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6