3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 556592
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)NC2CCN(Cc3ncccc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c27-21(19-14-23-25-20(19)16-6-2-1-3-7-16)24-17-9-12-26(13-10-17)15-18-8-4-5-11-22-18/h4-5,8,11,14,16-17H,1-3,6-7,9-10,12-13,15H2,(H,23,25)(H,24,27)
• InChIKey: OSJOSZCQVDASAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.320237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58630484
• LogD (pH = 7.4): 2.027765
• Log P: 2.2116973
• 摩尔折射率: 106.8988 cm^3
• 极化性: 40.754704 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5