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

• ChemBase编号: 393658
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1(ncc(c1)CN1CC(=O)N(CC(C1)OC)Cc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COC1CN(Cc2cnn(c2)c2ccccc2OC)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C23H27N5O3/c1-30-20-15-26(17-23(29)27(16-20)13-18-6-5-9-24-10-18)12-19-11-25-28(14-19)21-7-3-4-8-22(21)31-2/h3-11,14,20H,12-13,15-17H2,1-2H3
• InChIKey: LMNDDCIJHDPQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-methoxy-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-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): 0.4704874
• LogD (pH = 7.4): 1.2825098
• Log P: 1.30925
• 摩尔折射率: 118.3262 cm^3
• 极化性: 46.0465 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.24
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5