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

• ChemBase编号: 528910
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1n[nH]c2c1CCCC2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H26N6O/c1-14(17-13-23-27(15(17)2)20-9-5-6-12-22-20)24-21(28)11-10-19-16-7-3-4-8-18(16)25-26-19/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: VXHSGPNPCTWIEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.669636
• LogD (pH = 7.4): 2.669953
• Log P: 2.6699572
• 摩尔折射率: 110.1622 cm^3
• 极化性: 40.898113 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6