N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 426655
• 分子式: C27H30ClFN4O2
• 平均质量: 497.0041032
• 单一同位素质量: 496.20413212
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(ccc(c3)Cl)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)F
• InChI: InChI=1S/C27H30ClFN4O2/c1-18-15-25(32(3)30-18)27(35)31(2)24(16-19-7-5-4-6-8-19)20-11-13-33(14-12-20)26(34)22-17-21(28)9-10-23(22)29/h4-10,15,17,20,24H,11-14,16H2,1-3H3
• InChIKey: NFUBBVWMWQXKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.138473
• LogD (pH = 7.4): 4.138592
• Log P: 4.138593
• 摩尔折射率: 147.572 cm^3
• 极化性: 51.07863 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -6.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6