2-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-N-methylacetamide

• ChemBase编号: 358876
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(cc([nH]1)CN1CC(CN(CC(=O)NC)CC1)O)C1CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC(C1)O)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H25N5O2/c1-16-15(22)10-20-5-4-19(8-13(21)9-20)7-12-6-14(18-17-12)11-2-3-11/h6,11,13,21H,2-5,7-10H2,1H3,(H,16,22)(H,17,18)
• InChIKey: ZFORLYMMOIKBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-N-methylacetamide
• 别名: 2-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.1552515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6644819
• LogD (pH = 7.4): -1.1039429
• Log P: -0.8385045
• 摩尔折射率: 84.9724 cm^3
• 极化性: 32.59592 Å^3
• 极化表面积: 84.49 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: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.54
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 5