1-(cyclopropylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 317771
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H30N4O2S/c1-12(2)16-11-21(9-5-8-20(16)10-15-6-7-15)24(22,23)17-13(3)18-19-14(17)4/h12,15-16H,5-11H2,1-4H3,(H,18,19)
• InChIKey: ACAAEUGJZFLRHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.985841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2881252
• LogD (pH = 7.4): 0.4466941
• Log P: 1.653471
• 摩尔折射率: 97.7098 cm^3
• 极化性: 38.126335 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4