2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 358573
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)CCC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C21H27N5O2/c1-14-4-2-5-16(12-14)17-13-23-24-19(17)15-7-10-25(11-8-15)20(27)18-6-3-9-26(18)21(22)28/h2,4-5,12-13,15,18H,3,6-11H2,1H3,(H2,22,28)(H,23,24)
• InChIKey: WZCAKWNXYRVMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3976657
• LogD (pH = 7.4): 1.3977313
• Log P: 1.3977321
• 摩尔折射率: 108.5274 cm^3
• 极化性: 42.197544 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3