N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 610761
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(C(C)C)C)Cc1occc1)C)C
• Canonical SMILES: CC(C(N(C(=O)CCc1c(C)nn(c1C)C)Cc1ccco1)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)15(4)22(12-17-8-7-11-24-17)19(23)10-9-18-14(3)20-21(6)16(18)5/h7-8,11,13,15H,9-10,12H2,1-6H3
• InChIKey: GYKWVQHTKBPVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8978415
• LogD (pH = 7.4): 2.90033
• Log P: 2.9003618
• 摩尔折射率: 107.3933 cm^3
• 极化性: 36.657787 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.6
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7