2-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 687397
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C24H25N5O2/c1-31-21-5-3-2-4-18(21)20-10-11-25-24(27-20)29-22(16-7-8-16)19(13-26-29)23(30)28-14-15-6-9-17(28)12-15/h2-5,10-11,13,15-17H,6-9,12,14H2,1H3
• InChIKey: OBAPREVIDOUCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.412634
• LogD (pH = 7.4): 3.4126406
• Log P: 3.4126406
• 摩尔折射率: 118.0245 cm^3
• 极化性: 45.572845 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -5.29
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4