N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 438932
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1oc(cc1)CN1CCCC1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-14(2)24-16(4)18(15(3)21-24)13-22(5)20(25)19-9-8-17(26-19)12-23-10-6-7-11-23/h8-9,14H,6-7,10-13H2,1-5H3
• InChIKey: WHNDHICJJFWCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5159629
• LogD (pH = 7.4): 1.2357123
• Log P: 1.8553278
• 摩尔折射率: 115.7065 cm^3
• 极化性: 39.0888 Å^3
• 极化表面积: 54.51 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: 1.9
• LOG S: -3.44
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6