2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 633107
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H30N6OS/c1-17(2)22-19(23(31)29-13-11-28(12-14-29)18-6-3-4-7-18)16-26-30(22)24-25-10-9-20(27-24)21-8-5-15-32-21/h5,8-10,15-18H,3-4,6-7,11-14H2,1-2H3
• InChIKey: YYRPDFBSBNTJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-isopropylpyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-isopropyl-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0225394
• LogD (pH = 7.4): 3.7300982
• Log P: 4.2114344
• 摩尔折射率: 128.1645 cm^3
• 极化性: 49.498886 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4