N-methyl-2-[1-({[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 585935
• 分子式: C22H21N7O2
• 平均质量: 415.44784
• 单一同位素质量: 415.17567295
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1c(C(=O)NC)cccc1
• Canonical SMILES: CNC(=O)c1ccccc1c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C22H21N7O2/c1-15-11-20(29(27-15)19-9-5-6-10-24-19)26-21(30)14-28-13-16(12-25-28)17-7-3-4-8-18(17)22(31)23-2/h3-13H,14H2,1-2H3,(H,23,31)(H,26,30)
• InChIKey: UUUMYBDZOPUBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-({[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: N-methyl-2-[1-({[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• 别名: N-methyl-2-(1-{2-[(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.628762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7179397
• LogD (pH = 7.4): 1.7181919
• Log P: 1.7181976
• 摩尔折射率: 128.7977 cm^3
• 极化性: 44.508984 Å^3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.45
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6