1-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 661568
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H30N4O2S/c1-4-20-12-16(10-18-20)24(22,23)21-9-5-8-19(11-15-6-7-15)17(13-21)14(2)3/h10,12,14-15,17H,4-9,11,13H2,1-3H3
• InChIKey: GSJMGLLNUVJFCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1205926
• LogD (pH = 7.4): 0.6192579
• Log P: 1.8030236
• 摩尔折射率: 107.9332 cm^3
• 极化性: 38.201927 Å^3
• 极化表面积: 58.44 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: 2.99
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5