14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 716758
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1n[nH]c(c1)C(C)(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C18H21N5O/c1-18(2,3)14-9-12(21-22-14)11-8-16(24)19-10-13-17(11)23-7-5-4-6-15(23)20-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: TWOCXPKQAOVVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-tert-butyl-1H-pyrazol-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.695449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9836596
• LogD (pH = 7.4): 1.3243489
• Log P: 1.3312477
• 摩尔折射率: 92.9503 cm^3
• 极化性: 34.814335 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.32
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2