4-chloro-1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 566387
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(n(ncc1Cl)CC)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: CCn1ncc(c1C(=O)NCC1CCN(C1)Cc1ccco1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-2-21-15(14(17)9-19-21)16(22)18-8-12-5-6-20(10-12)11-13-4-3-7-23-13/h3-4,7,9,12H,2,5-6,8,10-11H2,1H3,(H,18,22)
• InChIKey: AYXQXQFQZQFECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.301106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6054744
• LogD (pH = 7.4): 0.15396392
• Log P: 1.2253907
• 摩尔折射率: 100.9402 cm^3
• 极化性: 33.852043 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 0.69
• LOG S: -2.25
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6