N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 764569
• 分子式: C26H31FN6O2
• 平均质量: 478.5617432
• 单一同位素质量: 478.24925248
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31FN6O2/c1-35-17-24-20(25(34)29-15-18-7-6-14-32-13-5-4-10-23(18)32)16-30-33(24)26-28-12-11-22(31-26)19-8-2-3-9-21(19)27/h2-3,8-9,11-12,16,18,23H,4-7,10,13-15,17H2,1H3,(H,29,34)/t18-,23+/m0/s1
• InChIKey: HUUZTHKAPFFQHH-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04724228
• LogD (pH = 7.4): 1.3378775
• Log P: 3.2993085
• 摩尔折射率: 133.4128 cm^3
• 极化性: 51.26268 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.91
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6