3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 641626
• 分子式: C18H16ClN7O2
• 平均质量: 397.81834
• 单一同位素质量: 397.10540047
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CCc1nc(n[nH]1)Cl
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H16ClN7O2/c1-26-12-5-2-6-13(28-11-4-3-9-20-10-11)16(12)17(25-26)22-15(27)8-7-14-21-18(19)24-23-14/h2-6,9-10H,7-8H2,1H3,(H,21,23,24)(H,22,25,27)
• InChIKey: PLPIVTAHWIHZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 8.375111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1581216
• LogD (pH = 7.4): 2.162267
• Log P: 2.2055001
• 摩尔折射率: 117.6579 cm^3
• 极化性: 40.121014 Å^3
• 极化表面积: 110.61 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: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.68
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 6