N-(1-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 382548
• 分子式: C26H23N5O4
• 平均质量: 469.49192
• 单一同位素质量: 469.17500424
• SMILES: n12c([C@@H]3CN(C(=O)c4ccc(n5ncc(c5)NC(=O)c5cocc5)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C26H23N5O4/c32-24-3-1-2-23-20-10-17(13-30(23)24)12-29(14-20)26(34)18-4-6-22(7-5-18)31-15-21(11-27-31)28-25(33)19-8-9-35-16-19/h1-9,11,15-17,20H,10,12-14H2,(H,28,33)
• InChIKey: NCCKTKYGVWKMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5022029
• LogD (pH = 7.4): 1.5022081
• Log P: 1.5022119
• 摩尔折射率: 133.5733 cm^3
• 极化性: 48.538967 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.22
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 4