4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 515904
• 分子式: C25H30ClN5O3
• 平均质量: 483.9904
• 单一同位素质量: 483.20371753
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C25H30ClN5O3/c1-18-23(25(26)29(2)28-18)15-30-13-22(34-17-19-7-6-9-21(11-19)33-3)14-31(24(32)16-30)12-20-8-4-5-10-27-20/h4-11,22H,12-17H2,1-3H3
• InChIKey: YVINYJIEMFWPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.507336
• LogD (pH = 7.4): 1.8997719
• Log P: 1.907662
• 摩尔折射率: 142.3557 cm^3
• 极化性: 50.810577 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.15
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7