N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 409878
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: n1(c2c(cn1)C(NC(=O)C1=C(OCCO1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H19F2N3O3/c1-11-18(27-8-7-26-11)19(25)23-15-3-2-4-16-13(15)10-22-24(16)17-6-5-12(20)9-14(17)21/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,23,25)
• InChIKey: JASKGCLCCSBLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8155855
• LogD (pH = 7.4): 1.815642
• Log P: 1.8156619
• 摩尔折射率: 96.9283 cm^3
• 极化性: 36.063953 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.68
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3