N,N-diethyl-1-{2-[4-(2-methylfuran-3-amido)-1H-pyrazol-1-yl]acetyl}piperidine-3-carboxamide

• ChemBase编号: 381214
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CC(C(=O)N(CC)CC)CCC2)c(occ1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)c1ccoc1C)CC
• InChI: InChI=1S/C21H29N5O4/c1-4-24(5-2)21(29)16-7-6-9-25(12-16)19(27)14-26-13-17(11-22-26)23-20(28)18-8-10-30-15(18)3/h8,10-11,13,16H,4-7,9,12,14H2,1-3H3,(H,23,28)
• InChIKey: GTUMWUAQKFLQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-[4-(2-methylfuran-3-amido)-1H-pyrazol-1-yl]acetyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{2-[4-(2-methylfuran-3-amido)pyrazol-1-yl]acetyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({4-[(2-methyl-3-furoyl)amino]-1H-pyrazol-1-yl}acetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.985253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5342166
• LogD (pH = 7.4): 0.5342326
• Log P: 0.53423387
• 摩尔折射率: 125.1989 cm^3
• 极化性: 42.24225 Å^3
• 极化表面积: 100.68 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.37
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 5