N-cyclopropyl-2,7-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide

• ChemBase编号: 509166
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-17-9-8-16(21-19(27)22-17)18(26)23(14-6-7-14)11-13-10-20-24(12-13)15-4-2-1-3-5-15/h1-5,10,12,14,16H,6-9,11H2,(H2,21,22,25,27)
• InChIKey: RDJCIKQKYWENLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,7-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2,7-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide
• 别名: N-cyclopropyl-2,7-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.475714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.681627
• LogD (pH = 7.4): 0.68162227
• Log P: 0.68165874
• 摩尔折射率: 98.1315 cm^3
• 极化性: 38.0118 Å^3
• 极化表面积: 96.33 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: 0.55
• LOG S: -2.35
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5