4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 486467
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: c1(C(=O)N2CC(=O)N(Cc3nc(sc3)C)CC(C2)OCc2ncccc2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1csc(n1)C)C
• InChI: InChI=1S/C23H28N6O3S/c1-4-29-21(9-16(2)26-29)23(31)28-12-20(32-14-18-7-5-6-8-24-18)11-27(22(30)13-28)10-19-15-33-17(3)25-19/h5-9,15,20H,4,10-14H2,1-3H3
• InChIKey: JJOVVBMCZOSVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.370693
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2337809
• LogD (pH = 7.4): 0.24289484
• Log P: 0.24301209
• 摩尔折射率: 135.1687 cm^3
• 极化性: 47.298946 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: 1.99
• LOG S: -4.37
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6