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

• ChemBase编号: 544669
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(ncc(c1)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C26H31N5O3/c1-33-25-7-3-2-6-24(25)31-15-22(12-28-31)13-29-16-23(34-19-20-8-9-20)17-30(26(32)18-29)14-21-5-4-10-27-11-21/h2-7,10-12,15,20,23H,8-9,13-14,16-19H2,1H3
• InChIKey: FLKXCDPJTWPMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-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): 1.2620425
• LogD (pH = 7.4): 2.0638413
• Log P: 2.0898273
• 摩尔折射率: 130.2682 cm^3
• 极化性: 50.84257 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.58
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8