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

• ChemBase编号: 549146
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCC1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C25H32N6O2S/c1-33-17-21-19(16-28-31(21)24-26-12-9-20(29-24)22-8-7-15-34-22)23(32)27-18-25(10-3-4-11-25)30-13-5-2-6-14-30/h7-9,12,15-16H,2-6,10-11,13-14,17-18H2,1H3,(H,27,32)
• InChIKey: QKJMMYBOMXQDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-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: 13.016853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41710594
• LogD (pH = 7.4): 1.9867063
• Log P: 3.6421392
• 摩尔折射率: 134.5677 cm^3
• 极化性: 52.110725 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.83
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7