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

• ChemBase编号: 611697
• 分子式: C27H31FN6O
• 平均质量: 474.5730432
• 单一同位素质量: 474.25433786
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H31FN6O/c28-22-8-2-1-7-20(22)23-12-13-29-27(32-23)34-25(18-10-11-18)21(17-31-34)26(35)30-16-19-6-5-15-33-14-4-3-9-24(19)33/h1-2,7-8,12-13,17-19,24H,3-6,9-11,14-16H2,(H,30,35)/t19-,24+/m0/s1
• InChIKey: RQJDXNSDLBVUAR-YADARESESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77425694
• LogD (pH = 7.4): 2.145733
• Log P: 4.1268616
• 摩尔折射率: 134.3113 cm^3
• 极化性: 51.60227 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6