N-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}azepan-4-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 703199
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CCN(Cc2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CCCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)26-12-9-21-18(26)13-25-10-4-5-15(8-11-25)22-20(27)19-16-6-3-7-17(16)23-24-19/h9,12,14-15H,3-8,10-11,13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: YWKLUCROQNYVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}azepan-4-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[(1-isopropylimidazol-2-yl)methyl]azepan-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-azepanyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040087596
• LogD (pH = 7.4): 1.445384
• Log P: 1.729773
• 摩尔折射率: 107.3154 cm^3
• 极化性: 40.16431 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5