N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 666179
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)C4CC4)ccn3)CC1)ccs2
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H24N6OS/c1-13-16(24-10-11-27-19(24)21-13)12-23-8-5-15(6-9-23)25-17(4-7-20-25)22-18(26)14-2-3-14/h4,7,10-11,14-15H,2-3,5-6,8-9,12H2,1H3,(H,22,26)
• InChIKey: AJCBKVZPGBCWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.16
• LOG S: -5.17
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 128.464 cm^3
• 极化性: 39.77081 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.441415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0547134
• LogD (pH = 7.4): 0.6535594
• Log P: 1.130559