N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 547067
• 分子式: C24H21F2N5O
• 平均质量: 433.4532464
• 单一同位素质量: 433.17141676
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(Cn3nccc3)ccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H21F2N5O/c25-18-8-9-23(20(26)13-18)31-22-7-2-6-21(19(22)14-28-31)29-24(32)17-5-1-4-16(12-17)15-30-11-3-10-27-30/h1,3-5,8-14,21H,2,6-7,15H2,(H,29,32)
• InChIKey: QBIOJMGERZFJAH-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.88338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.048278
• LogD (pH = 7.4): 4.048475
• Log P: 4.0484776
• 摩尔折射率: 129.1695 cm^3
• 极化性: 43.89361 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5