N-(furan-2-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 679260
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1occc1)Cc1ccncc1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O2/c1-21-12-16(11-20-21)4-5-18(23)22(14-17-3-2-10-24-17)13-15-6-8-19-9-7-15/h2-3,6-12H,4-5,13-14H2,1H3
• InChIKey: DKTWMZHIDOJJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-furylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3056495
• LogD (pH = 7.4): 1.4137319
• Log P: 1.4153528
• 摩尔折射率: 101.9448 cm^3
• 极化性: 34.466133 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.78
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7