N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 602205
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-14-13-17(24(21-14)15-5-2-3-6-15)20-19(26)23-10-8-22(9-11-23)18(25)16-7-4-12-27-16/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3,(H,20,26)
• InChIKey: ZNBBLPNVOMTQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-(2-furoyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1970415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3159195
• LogD (pH = 7.4): 1.3164139
• Log P: 1.3164209
• 摩尔折射率: 111.9352 cm^3
• 极化性: 37.48182 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3