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

• ChemBase编号: 531038
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c3occc3)ccn2)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)N1CC2CC1CC2
• InChI: InChI=1S/C19H19N5O2/c1-12-15(18(25)23-11-13-4-5-14(23)9-13)10-21-24(12)19-20-7-6-16(22-19)17-3-2-8-26-17/h2-3,6-8,10,13-14H,4-5,9,11H2,1H3
• InChIKey: HSBFGKSMVCEBAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2067802
• LogD (pH = 7.4): 2.206789
• Log P: 2.2067893
• 摩尔折射率: 96.7588 cm^3
• 极化性: 36.983475 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3