1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 635355
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16(2)19-14-20(24(3)23-19)21(26)22-11-13-25-12-7-10-18(15-25)17-8-5-4-6-9-17/h4-6,8-9,14,16,18H,7,10-13,15H2,1-3H3,(H,22,26)
• InChIKey: TZXJOLVGYBNFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49212086
• LogD (pH = 7.4): 2.26629
• Log P: 3.138103
• 摩尔折射率: 117.3346 cm^3
• 极化性: 40.388546 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6