1-(cyclopropylmethyl)-5-(4-methylpentanoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 360544
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC(C)C)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C23H31N5O2/c1-16(2)6-9-21(29)27-12-10-20-19(15-27)22(26-28(20)14-17-7-8-17)23(30)25-13-18-5-3-4-11-24-18/h3-5,11,16-17H,6-10,12-15H2,1-2H3,(H,25,30)
• InChIKey: RULCVCRKDLUQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4-methylpentanoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(4-methylpentanoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(4-methylpentanoyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9883244
• LogD (pH = 7.4): 2.0060625
• Log P: 2.006294
• 摩尔折射率: 126.9289 cm^3
• 极化性: 44.127533 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7