1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 415331
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(ncc(c1)CN1CCN(Cc2cnccc2)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc(c1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N5/c1-19-6-7-23(13-20(19)2)28-18-22(15-25-28)17-27-10-4-9-26(11-12-27)16-21-5-3-8-24-14-21/h3,5-8,13-15,18H,4,9-12,16-17H2,1-2H3
• InChIKey: FUYGGNOUZDZPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46563184
• LogD (pH = 7.4): 2.2396016
• Log P: 3.4411838
• 摩尔折射率: 116.416 cm^3
• 极化性: 44.891613 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5