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

• ChemBase编号: 472401
• 分子式: C20H30N6OS
• 平均质量: 402.5568
• 单一同位素质量: 402.22018061
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H30N6OS/c1-24(2)20-21-13-17(28-20)14-25-11-8-16(9-12-25)26-18(7-10-22-26)23-19(27)15-5-3-4-6-15/h7,10,13,15-16H,3-6,8-9,11-12,14H2,1-2H3,(H,23,27)
• InChIKey: RDQNZHFWSLVKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2925467
• LogD (pH = 7.4): 2.053272
• Log P: 2.731846
• 摩尔折射率: 124.637 cm^3
• 极化性: 42.626995 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5