1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 732808
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1(c(c(cn1)C(=O)NCC1(c2ccccc2)CCOCC1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-33-17-22-20(16-29-31(22)25-27-12-9-21(30-25)23-8-5-13-35-23)24(32)28-18-26(10-14-34-15-11-26)19-6-3-2-4-7-19/h2-9,12-13,16H,10-11,14-15,17-18H2,1H3,(H,28,32)
• InChIKey: NRUXPHRRGSIWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-phenyloxan-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.030019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7113466
• LogD (pH = 7.4): 2.7113473
• Log P: 2.7113483
• 摩尔折射率: 131.3914 cm^3
• 极化性: 50.604332 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.6
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7