3-cyclohexyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 745082
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)NC2(CN3CCOCC3)CCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c25-19(17-14-21-23-18(17)16-6-2-1-3-7-16)22-20(8-4-5-9-20)15-24-10-12-26-13-11-24/h14,16H,1-13,15H2,(H,21,23)(H,22,25)
• InChIKey: LOJAVZWHSCCNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[1-(4-morpholinylmethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.295345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3218551
• LogD (pH = 7.4): 2.5698793
• Log P: 2.6752331
• 摩尔折射率: 102.9106 cm^3
• 极化性: 39.398743 Å^3
• 极化表面积: 70.25 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: 2.79
• LOG S: -4.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5