5-cyclopropyl-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 488216
• 分子式: C26H29F3N6O
• 平均质量: 498.5432696
• 单一同位素质量: 498.23549424
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C26H29F3N6O/c1-33-13-5-6-17(15-33)16-34(2)24(36)20-14-31-35(23(20)18-9-10-18)25-30-12-11-22(32-25)19-7-3-4-8-21(19)26(27,28)29/h3-4,7-8,11-12,14,17-18H,5-6,9-10,13,15-16H2,1-2H3
• InChIKey: CYZOFQAALVNCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0559635
• LogD (pH = 7.4): 2.7121491
• Log P: 4.175551
• 摩尔折射率: 133.1531 cm^3
• 极化性: 49.9607 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 4.26
• LOG S: -5.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6