N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 407529
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1nc(cc1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCn1ccc(n1)C
• InChI: InChI=1S/C22H27N5O/c1-15-6-4-8-20(17(15)3)27-21-9-5-7-19(18(21)14-23-27)24-22(28)11-13-26-12-10-16(2)25-26/h4,6,8,10,12,14,19H,5,7,9,11,13H2,1-3H3,(H,24,28)
• InChIKey: QFXGDCHDBZHOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.374409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.253071
• LogD (pH = 7.4): 3.254212
• Log P: 3.2542264
• 摩尔折射率: 122.3258 cm^3
• 极化性: 42.384716 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: 3.43
• LOG S: -6.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5