3-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 636722
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c27-19-10-9-17(24-19)14-26(13-16-8-4-5-11-22-16)21(28)18-12-23-25-20(18)15-6-2-1-3-7-15/h4-5,8,11-12,15,17H,1-3,6-7,9-10,13-14H2,(H,23,25)(H,24,27)/t17-/m0/s1
• InChIKey: LXWDGSXTMLMYQO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.156235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6994166
• LogD (pH = 7.4): 1.7168957
• Log P: 1.7172
• 摩尔折射率: 106.3035 cm^3
• 极化性: 40.4539 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.04
• LOG S: -2.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6