4-[5-cyclopropyl-4-(morpholine-4-carbonyl)-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 447460
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCOCC1
• InChI: InChI=1S/C24H25N5O2/c30-23(28-10-12-31-13-11-28)20-15-26-29(22(20)17-8-9-17)24-25-14-18-6-3-5-16-4-1-2-7-19(16)21(18)27-24/h1-2,4,7,14-15,17H,3,5-6,8-13H2
• InChIKey: APGCMUGMJUXRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclopropyl-4-(morpholine-4-carbonyl)-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-[5-cyclopropyl-4-(morpholine-4-carbonyl)pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-[5-cyclopropyl-4-(4-morpholinylcarbonyl)-1H-pyrazol-1-yl]-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.557917
• LogD (pH = 7.4): 3.5579238
• Log P: 3.5579238
• 摩尔折射率: 118.9648 cm^3
• 极化性: 45.426304 Å^3
• 极化表面积: 73.14 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: 3.11
• LOG S: -4.92
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3