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

• ChemBase编号: 590449
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H19N5O3/c28-20(15-27-14-18(13-24-27)25-22(29)19-7-4-12-30-19)26-21(16-5-2-1-3-6-16)17-8-10-23-11-9-17/h1-14,21H,15H2,(H,25,29)(H,26,28)
• InChIKey: SKXMYRNGETTZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6326934
• LogD (pH = 7.4): 1.7374105
• Log P: 1.738995
• 摩尔折射率: 122.4278 cm^3
• 极化性: 41.649284 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.67
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7