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

• ChemBase编号: 406449
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H26N6O2S/c1-13-10-17(14(2)32-13)19-7-8-25-23(27-19)29-20(15-5-6-15)18(11-26-29)22(31)28-9-3-4-16(12-28)21(24)30/h7-8,10-11,15-16H,3-6,9,12H2,1-2H3,(H2,24,30)
• InChIKey: BDSVTSPLQKVEJF-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}piperidine-3-carboxamide
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-3-carboxamide
• 别名: 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.674326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.262971
• LogD (pH = 7.4): 3.2629776
• Log P: 3.2629778
• 摩尔折射率: 124.2776 cm^3
• 极化性: 47.18981 Å^3
• 极化表面积: 107.0 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: 1
• Log P: 2.4
• LOG S: -5.34
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5