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

• ChemBase编号: 592388
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1)C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cnn(c1C)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-13-16(10-19-20(13)2)17(22)18-9-14-5-3-7-21(11-14)12-15-6-4-8-23-15/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,18,22)
• InChIKey: ULHDLMQVAXVADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7324723
• LogD (pH = 7.4): 0.03911876
• Log P: 0.9886669
• 摩尔折射率: 101.26 cm^3
• 极化性: 33.657784 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.11
• LOG S: -2.46
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5