4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 648324
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H30N6O3/c34-26(32-13-11-31(12-14-32)20-3-1-2-4-20)21-16-29-33(25(21)18-5-6-18)27-28-10-9-22(30-27)19-7-8-23-24(15-19)36-17-35-23/h7-10,15-16,18,20H,1-6,11-14,17H2
• InChIKey: WPBFEOCDILKULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]pyrimidine
• 别名: 4-(1,3-benzodioxol-5-yl)-2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4065969
• LogD (pH = 7.4): 3.113659
• Log P: 3.5937936
• 摩尔折射率: 135.2393 cm^3
• 极化性: 52.56805 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.43
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5