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

• ChemBase编号: 779047
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C)C
• InChI: InChI=1S/C18H24N6OS/c1-11(2)16-19-6-7-24(16)9-14-8-15(22-21-14)18(25)23(5)13(4)17-20-12(3)10-26-17/h6-8,10-11,13H,9H2,1-5H3,(H,21,22)
• InChIKey: TYYCKZSRYPKNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2722969
• LogD (pH = 7.4): 2.0855484
• Log P: 2.2341065
• 摩尔折射率: 102.4623 cm^3
• 极化性: 38.285263 Å^3
• 极化表面积: 79.7 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: 1.72
• LOG S: -4.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5