N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 740568
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]nc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1c[nH]nc1)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N6O2/c1-30-18-4-2-3-15(9-18)13-28-20-7-8-27(12-16-10-23-24-11-16)14-19(20)21(26-28)22(29)25-17-5-6-17/h2-4,9-11,17H,5-8,12-14H2,1H3,(H,23,24)(H,25,29)
• InChIKey: QKZZACQSIAENRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1H-pyrazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(1H-pyrazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5911421
• LogD (pH = 7.4): 1.5477186
• Log P: 1.5948809
• 摩尔折射率: 126.9917 cm^3
• 极化性: 43.1378 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.21
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6