N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 770174
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccncc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccncc1)C(=O)NC1CC1
• InChI: InChI=1S/C25H27N5O3/c1-33-20-6-2-17(3-7-20)10-15-30-22-11-14-29(25(32)18-8-12-26-13-9-18)16-21(22)23(28-30)24(31)27-19-4-5-19/h2-3,6-9,12-13,19H,4-5,10-11,14-16H2,1H3,(H,27,31)
• InChIKey: KZCOBCYAHJHKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(pyridine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-isonicotinoyl-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7154752
• LogD (pH = 7.4): 1.7182459
• Log P: 1.7182814
• 摩尔折射率: 136.2315 cm^3
• 极化性: 46.750477 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.52
• LOG S: -5.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6