2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 853701
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(sc(cc1)CN1CCC(=O)NCC1C)c1n[nH]cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C14H18N4OS/c1-10-8-15-14(19)5-7-18(10)9-11-2-3-13(20-11)12-4-6-16-17-12/h2-4,6,10H,5,7-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: UCFAMGCBHFZRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.021022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3165783
• LogD (pH = 7.4): 0.43871436
• Log P: 1.5382693
• 摩尔折射率: 79.679 cm^3
• 极化性: 31.646765 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.43
• LOG S: -1.69
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3