5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 414206
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C24H28N6O2S/c1-15-13-18(16(2)33-15)20-8-10-26-24(28-20)30-22(17-6-7-17)19(14-27-30)23(32)25-9-4-12-29-11-3-5-21(29)31/h8,10,13-14,17H,3-7,9,11-12H2,1-2H3,(H,25,32)
• InChIKey: JSOOELDQENJQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.149721
• LogD (pH = 7.4): 3.1497273
• Log P: 3.1497278
• 摩尔折射率: 129.3818 cm^3
• 极化性: 49.02738 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.24
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8