4-[(diethylamino)methyl]-5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 630064
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc(c(o1)CC)CN(CC)CC)C
• InChI: InChI=1S/C19H30N4O3/c1-6-17-14(11-23(7-2)8-3)9-18(26-17)19(24)22(4)12-15-10-16(13-25-5)21-20-15/h9-10H,6-8,11-13H2,1-5H3,(H,20,21)
• InChIKey: BYJXDYRAQCXURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.776024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0208907
• LogD (pH = 7.4): 0.75326204
• Log P: 1.6144881
• 摩尔折射率: 104.2567 cm^3
• 极化性: 38.838436 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 10