N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 820864
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c12nc(cn1CCS2)CNC(=O)c1n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H21N7OS/c1-11(2)15-18-3-4-23(15)9-12-7-14(22-21-12)16(25)19-8-13-10-24-5-6-26-17(24)20-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: CKWVFAOXCYXPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6425569
• LogD (pH = 7.4): 1.4826918
• Log P: 1.5203773
• 摩尔折射率: 101.7405 cm^3
• 极化性: 37.824852 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 1.08
• LOG S: -5.57
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5