1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 787446
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4OS/c22-17(16-14-5-1-6-15(14)18-19-16)21-8-3-7-20(9-10-21)12-13-4-2-11-23-13/h2,4,11H,1,3,5-10,12H2,(H,18,19)
• InChIKey: MINKGVPXQVDVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.942223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.123739116
• LogD (pH = 7.4): 1.8206403
• Log P: 2.2774856
• 摩尔折射率: 93.5759 cm^3
• 极化性: 34.7256 Å^3
• 极化表面积: 52.23 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: 0.91
• LOG S: -2.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3