5-(2-chloro-4-methoxyphenoxymethyl)-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 790554
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H18ClN5O3/c1-26-13-2-3-17(14(19)7-13)27-10-12-6-16(23-21-12)18(25)24-5-4-15-11(9-24)8-20-22-15/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ZCIKNLMVZLXQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(2-chloro-4-methoxyphenoxymethyl)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2H-pyrazole
• 别名: 5-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.077671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9927512
• LogD (pH = 7.4): 1.9919283
• Log P: 1.992818
• 摩尔折射率: 101.4983 cm^3
• 极化性: 37.781563 Å^3
• 极化表面积: 96.13 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: 2
• Log P: 0.63
• LOG S: -2.56
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 5