1-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 407118
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN4O2/c1-20-15-6-3-5-13(18)17(15)14(19-20)11-21-7-4-8-22(10-9-21)16(23)12-24-2/h3,5-6H,4,7-12H2,1-2H3
• InChIKey: UXMWRXFMUYJQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(4-chloro-1-methylindazol-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 4-chloro-3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10577115
• LogD (pH = 7.4): 0.9701896
• Log P: 1.0067492
• 摩尔折射率: 105.7545 cm^3
• 极化性: 37.551945 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.64
• LOG S: -3.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4