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

• ChemBase编号: 838606
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N4/c1-17-8-9-19(14-18(17)2)22-20(15-23-24-22)16-25-10-5-11-26(13-12-25)21-6-3-4-7-21/h8-9,14-15,21H,3-7,10-13,16H2,1-2H3,(H,23,24)
• InChIKey: SKENMQWMPMOSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83405375
• LogD (pH = 7.4): 1.8424169
• Log P: 4.5405264
• 摩尔折射率: 110.4634 cm^3
• 极化性: 43.54755 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.26
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4