N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 480000
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC(c1ccc(cc1)F)N1CCCCC1)C
• InChI: InChI=1S/C21H29FN4O/c1-3-11-26-15-19(16(2)24-26)21(27)23-14-20(25-12-5-4-6-13-25)17-7-9-18(22)10-8-17/h7-10,15,20H,3-6,11-14H2,1-2H3,(H,23,27)
• InChIKey: ROGGZOCRSCRLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3252822
• LogD (pH = 7.4): 2.947776
• Log P: 3.2820756
• 摩尔折射率: 117.4609 cm^3
• 极化性: 40.117287 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7