1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 314616
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C25H26N6O3/c1-30-11-3-5-18-13-17(7-8-21(18)30)14-27-24(32)19-15-28-31(22(19)16-33-2)25-26-10-9-20(29-25)23-6-4-12-34-23/h4,6-10,12-13,15H,3,5,11,14,16H2,1-2H3,(H,27,32)
• InChIKey: GGZFVHLCTTUCPX-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-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.071078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9993403
• LogD (pH = 7.4): 3.0933886
• Log P: 3.0947306
• 摩尔折射率: 130.5566 cm^3
• 极化性: 49.128193 Å^3
• 极化表面积: 98.31 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: 3.29
• LOG S: -6.57
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6