2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 587848
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C17H22ClN5O/c1-13-10-19-5-4-16(13)21-6-3-7-22(9-8-21)17(24)12-23-11-15(18)14(2)20-23/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: TVCMULWRVUAPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3642567
• LogD (pH = 7.4): 0.4245929
• Log P: 1.348862
• 摩尔折射率: 106.3562 cm^3
• 极化性: 35.79339 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3