5-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 523667
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCC1)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C24H30N6OS/c1-18-19(16-27-30(18)23-25-12-9-20(28-23)21-8-7-15-32-21)22(31)26-17-24(10-3-4-11-24)29-13-5-2-6-14-29/h7-9,12,15-16H,2-6,10-11,13-14,17H2,1H3,(H,26,31)
• InChIKey: ZACLEDSJYOWYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7941984
• LogD (pH = 7.4): 2.333767
• Log P: 4.0459228
• 摩尔折射率: 128.2728 cm^3
• 极化性: 49.499996 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6