N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 451293
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O4/c27-20(15-26-13-17(11-23-26)24-21(28)19-7-4-10-30-19)25(14-18-6-3-9-29-18)12-16-5-1-2-8-22-16/h1-2,4-5,7-8,10-11,13,18H,3,6,9,12,14-15H2,(H,24,28)
• InChIKey: OWMVFLBUXQHAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: N-(1-{2-oxo-2-[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.020577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6607911
• LogD (pH = 7.4): 0.6782541
• Log P: 0.6784918
• 摩尔折射率: 120.7742 cm^3
• 极化性: 41.279964 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.82
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8