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

• ChemBase编号: 724508
• 分子式: C25H22N6O3
• 平均质量: 454.48058
• 单一同位素质量: 454.17533859
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C25H22N6O3/c1-30(15-17-6-3-8-20-18(17)7-4-11-26-20)24(32)19-14-28-31(22(19)16-33-2)25-27-12-10-21(29-25)23-9-5-13-34-23/h3-14H,15-16H2,1-2H3
• InChIKey: KCRRKIBUJDAVBC-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-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8654752
• LogD (pH = 7.4): 2.8833275
• Log P: 2.8835604
• 摩尔折射率: 127.0354 cm^3
• 极化性: 49.881336 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6