N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-[3,5-dimethyl-4-(pyridin-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 742230
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(nc(c(c1C)c1ccncc1)C)CC(=O)Nc1nn(c2c1cccc2)CC1CC1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)CC1CC1)Cn1nc(c(c1C)c1ccncc1)C
• InChI: InChI=1S/C23H24N6O/c1-15-22(18-9-11-24-12-10-18)16(2)28(26-15)14-21(30)25-23-19-5-3-4-6-20(19)29(27-23)13-17-7-8-17/h3-6,9-12,17H,7-8,13-14H2,1-2H3,(H,25,27,30)
• InChIKey: AOWNXBKJKFEBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-[3,5-dimethyl-4-(pyridin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(cyclopropylmethyl)indazol-3-yl]-2-[3,5-dimethyl-4-(pyridin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-(3,5-dimethyl-4-pyridin-4-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.127682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8623366
• LogD (pH = 7.4): 2.8951318
• Log P: 2.8956482
• 摩尔折射率: 139.5304 cm^3
• 极化性: 46.08331 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.62
• LOG S: -4.36
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6