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

• ChemBase编号: 729820
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12n3c(nc1CNC(=O)CC2c1sc(c2n[nH]cc2)cc1)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(s1)c1n[nH]cc1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C19H17N5OS/c1-11-5-7-24-17(8-11)22-14-10-20-18(25)9-12(19(14)24)15-2-3-16(26-15)13-4-6-21-23-13/h2-8,12H,9-10H2,1H3,(H,20,25)(H,21,23)
• InChIKey: UXNJYLVXHXJLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.59
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 2.04

JChem

• 摩尔折射率: 101.4164 cm^3
• 极化性: 38.90698 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
• Acid pKa: 13.816163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7468649
• LogD (pH = 7.4): 2.106929
• Log P: 2.114438