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

• ChemBase编号: 740560
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(cc([nH]1)CN1CC(CN(C(=O)Cn2nccc2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cccn1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H24N6O2/c24-15-10-21(9-14-8-16(20-19-14)13-2-3-13)6-7-22(11-15)17(25)12-23-5-1-4-18-23/h1,4-5,8,13,15,24H,2-3,6-7,9-12H2,(H,19,20)
• InChIKey: FEEIHSLYELEFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2315259
• LogD (pH = 7.4): -0.4341468
• Log P: -0.40389204
• 摩尔折射率: 104.8424 cm^3
• 极化性: 35.64655 Å^3
• 极化表面积: 90.28 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: 2
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5