3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 414106
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C25H29N5O5/c1-2-25(17-7-9-29(10-8-17)22(31)19-12-18(27-28-19)16-4-5-16)23(32)30(24(33)26-25)13-15-3-6-20-21(11-15)35-14-34-20/h3,6,11-12,16-17H,2,4-5,7-10,13-14H2,1H3,(H,26,33)(H,27,28)
• InChIKey: XPEDLVRRIHCOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.660432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9921149
• LogD (pH = 7.4): 1.9899108
• Log P: 1.9922339
• 摩尔折射率: 126.0713 cm^3
• 极化性: 48.060406 Å^3
• 极化表面积: 116.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.63
• 极化表面积: 116.86 Å^2
• 可自由旋转的化学键: 5