1-(3-methylpyridin-4-yl)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 763698
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N5OS/c1-14-13-21-7-6-18(14)24-8-3-9-25(11-10-24)20(26)17-12-16(22-23-17)19-5-4-15(2)27-19/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23)
• InChIKey: PSSGWKCOJLIOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.746753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0608406
• LogD (pH = 7.4): 2.109788
• Log P: 2.4135125
• 摩尔折射率: 109.5034 cm^3
• 极化性: 41.427063 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3