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

• ChemBase编号: 525410
• 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)Cc2nc[nH]c2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1c[nH]cn1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H24N6O2/c24-15-9-22(8-14-5-16(21-20-14)12-1-2-12)3-4-23(10-15)17(25)6-13-7-18-11-19-13/h5,7,11-12,15,24H,1-4,6,8-10H2,(H,18,19)(H,20,21)
• InChIKey: NCWIFYHAWZLINB-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-imidazol-4-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-(1H-imidazol-4-yl)ethanone
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.9704895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8748366
• LogD (pH = 7.4): -0.47266558
• Log P: -0.40460682
• 摩尔折射率: 93.7448 cm^3
• 极化性: 35.65136 Å^3
• 极化表面积: 101.14 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: -0.95
• LOG S: -2.21
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5