1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 601524
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C23H28N6O3S/c1-16(2)22-26-20(15-33-22)23(31)29-12-19(32-14-17-5-4-6-24-7-17)11-28(21(30)13-29)10-18-8-25-27(3)9-18/h4-9,15-16,19H,10-14H2,1-3H3
• InChIKey: YJIJHPNTUAKWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-isopropyl-1,3-thiazole-4-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38547
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2410319
• LogD (pH = 7.4): 1.3004352
• Log P: 1.3012615
• 摩尔折射率: 135.8249 cm^3
• 极化性: 47.380928 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.69
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6