N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 443743
• 分子式: C24H23N7O3
• 平均质量: 457.48452
• 单一同位素质量: 457.18623763
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CCN(c3ncccn3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H23N7O3/c32-22(19-7-14-34-17-19)28-20-15-27-31(16-20)21-5-3-18(4-6-21)23(33)29-10-2-11-30(13-12-29)24-25-8-1-9-26-24/h1,3-9,14-17H,2,10-13H2,(H,28,32)
• InChIKey: UGWDBXMBCCUGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1404705
• LogD (pH = 7.4): 2.1426308
• Log P: 2.1426623
• 摩尔折射率: 129.3627 cm^3
• 极化性: 47.169548 Å^3
• 极化表面积: 109.39 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: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.71
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 5