3-ethyl-4-methyl-N-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 520834
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC1CN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC1CCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C18H31N5O/c1-4-16-13(2)17(21-20-16)18(24)19-11-14-5-10-23(12-14)15-6-8-22(3)9-7-15/h14-15H,4-12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: GCOIZHIDCJSICW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8289585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3878446
• LogD (pH = 7.4): -2.1500027
• Log P: 0.61002487
• 摩尔折射率: 98.878 cm^3
• 极化性: 37.196983 Å^3
• 极化表面积: 64.26 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: 0.91
• LOG S: -2.41
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5