N-cyclopropyl-3-(5-methylfuran-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 401783
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(c2oc(cc2)C)ccc1)C1CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H25N3O2/c1-14-8-11-21(27-14)17-6-5-7-18(12-17)22(26)25(19-9-10-19)13-20-15(2)23-24(4)16(20)3/h5-8,11-12,19H,9-10,13H2,1-4H3
• InChIKey: UYOHXDDYJLXRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-methylfuran-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(5-methylfuran-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-3-(5-methyl-2-furyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1250296
• LogD (pH = 7.4): 3.1270747
• Log P: 3.1271007
• 摩尔折射率: 118.075 cm^3
• 极化性: 41.063663 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5