N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 444649
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C(=O)(c1c[nH]nc1)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C18H30N4O3/c1-24-10-8-21-6-4-15(5-7-21)13-22(14-17-3-2-9-25-17)18(23)16-11-19-20-12-16/h11-12,15,17H,2-10,13-14H2,1H3,(H,19,20)
• InChIKey: GAFQTCIHJRPSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.998641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6712995
• LogD (pH = 7.4): -1.0076747
• Log P: 0.16677548
• 摩尔折射率: 98.1845 cm^3
• 极化性: 37.23655 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.7
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8