4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 336206
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H28N4O3S/c1-4-19-11-15(9-18-19)25(23,24)20-8-7-17(22)21(10-14-5-6-14)16(12-20)13(2)3/h9,11,13-14,16H,4-8,10,12H2,1-3H3
• InChIKey: KXOHHBFKIYQIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1-ethylpyrazol-4-ylsulfonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0798217
• LogD (pH = 7.4): 1.0798248
• Log P: 1.0798249
• 摩尔折射率: 107.4483 cm^3
• 极化性: 37.926678 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5