N-methyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine

• ChemBase编号: 591723
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(ncc2)NC)C1)COc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-21-19-11-14(7-9-22-19)20(26)25-10-8-17-16(12-25)18(24-23-17)13-27-15-5-3-2-4-6-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ZUAQHMNGAVSTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.231495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4415102
• LogD (pH = 7.4): 1.527688
• Log P: 1.5289205
• 摩尔折射率: 105.4313 cm^3
• 极化性: 38.55288 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5