N-[1-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 581119
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N2CCOCC2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2S/c27-19(15-1-2-15)23-18-3-6-22-26(18)16-4-7-24(8-5-16)14-17-13-21-20(29-17)25-9-11-28-12-10-25/h3,6,13,15-16H,1-2,4-5,7-12,14H2,(H,23,27)
• InChIKey: JRJWRXPAQSCRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80328566
• LogD (pH = 7.4): 0.95583004
• Log P: 1.6242083
• 摩尔折射率: 124.5095 cm^3
• 极化性: 42.62747 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.86
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6