1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-3-ol

• ChemBase编号: 736880
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H25N5O2S/c1-13-10-17(14(2)30-13)19-7-8-23-22(25-19)27-20(15-5-6-15)18(11-24-27)21(29)26-9-3-4-16(28)12-26/h7-8,10-11,15-16,28H,3-6,9,12H2,1-2H3
• InChIKey: MJZBLUNZLVSBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-3-ol
• 别名: 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.616358
• LogD (pH = 7.4): 3.6163647
• Log P: 3.6163647
• 摩尔折射率: 117.731 cm^3
• 极化性: 44.751163 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4