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

• ChemBase编号: 505365
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCC1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C27H34N6O2/c1-19-7-10-23(35-19)22-11-14-28-26(31-22)33-24(20-8-9-20)21(17-30-33)25(34)29-18-27(12-3-4-13-27)32-15-5-2-6-16-32/h7,10-11,14,17,20H,2-6,8-9,12-13,15-16,18H2,1H3,(H,29,34)
• InChIKey: ZZQMGWSKDLRDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7053954
• LogD (pH = 7.4): 2.2506447
• Log P: 3.9523518
• 摩尔折射率: 136.1169 cm^3
• 极化性: 52.428738 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.13
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7