N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 633177
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H24N6OS/c1-11(2)16-19-5-6-24(16)9-13-7-15(23-22-13)17(25)20-8-14-10-26-18(21-14)12(3)4/h5-7,10-12H,8-9H2,1-4H3,(H,20,25)(H,22,23)
• InChIKey: RLVQHHZQKFQEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.619576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7229084
• LogD (pH = 7.4): 2.522141
• Log P: 2.5594234
• 摩尔折射率: 102.2731 cm^3
• 极化性: 38.285305 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5