N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 745981
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-15(2)21-23(16(14)3)13-19(24)22(12-18-8-6-10-25-18)11-17-7-4-5-9-20-17/h4-10H,11-13H2,1-3H3
• InChIKey: YGEXPNCNKWHTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7169262
• LogD (pH = 7.4): 1.7365882
• Log P: 1.736844
• 摩尔折射率: 106.381 cm^3
• 极化性: 36.15266 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6