1-{4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 468699
• 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)N2CCC(Cn3nccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c25-17-13-24(19(27)21-17)16-4-2-15(3-5-16)18(26)22-10-6-14(7-11-22)12-23-9-1-8-20-23/h1-5,8-9,14H,6-7,10-13H2,(H,21,25,27)
• InChIKey: KIWWXQLFMUVUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42749715
• LogD (pH = 7.4): 0.4185521
• Log P: 0.42774975
• 摩尔折射率: 109.8346 cm^3
• 极化性: 37.05918 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4