N-(1-benzylpiperidin-4-yl)-5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 474199
• 分子式: C29H29FN6O
• 平均质量: 496.5785632
• 单一同位素质量: 496.2386878
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H29FN6O/c30-25-9-5-4-8-23(25)26-12-15-31-29(34-26)36-27(21-10-11-21)24(18-32-36)28(37)33-22-13-16-35(17-14-22)19-20-6-2-1-3-7-20/h1-9,12,15,18,21-22H,10-11,13-14,16-17,19H2,(H,33,37)
• InChIKey: IQTLCGPRCPCRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5153775
• LogD (pH = 7.4): 3.2552202
• Log P: 4.439044
• 摩尔折射率: 142.3925 cm^3
• 极化性: 54.556454 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.78
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7