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

• ChemBase编号: 338506
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H19ClN4O2/c16-13-8-18-19-14(13)15(21)17-7-11-3-1-5-20(9-11)10-12-4-2-6-22-12/h2,4,6,8,11H,1,3,5,7,9-10H2,(H,17,21)(H,18,19)
• InChIKey: YUIDDCAYXVVVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0143614
• LogD (pH = 7.4): 0.7580898
• Log P: 1.412044
• 摩尔折射率: 85.3271 cm^3
• 极化性: 32.09852 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.87
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5