N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 567954
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-23(19(27)22-17)15-6-4-14(5-7-15)18(26)20-9-1-11-24-16(8-10-21-24)13-2-3-13/h4-8,10,13H,1-3,9,11-12H2,(H,20,26)(H,22,25,27)
• InChIKey: NLFVFEOECFRMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41819683
• LogD (pH = 7.4): 0.4094022
• Log P: 0.41860172
• 摩尔折射率: 109.8964 cm^3
• 极化性: 37.059193 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7