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

• ChemBase编号: 389473
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c12c(nn(c1CCN(C(=O)C13CC4CC(C1)CC(C3)C4)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H35N5O2/c34-26(30-15-22-3-1-2-7-29-22)25-23-17-32(8-6-24(23)33(31-25)16-18-4-5-18)27(35)28-12-19-9-20(13-28)11-21(10-19)14-28/h1-3,7,18-21H,4-6,8-17H2,(H,30,34)
• InChIKey: JXIDOXKZSPOZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(adamantane-1-carbonyl)-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(adamantane-1-carbonyl)-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-adamantylcarbonyl)-1-(cyclopropylmethyl)-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: 13.839203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7147374
• LogD (pH = 7.4): 2.732492
• Log P: 2.7327237
• 摩尔折射率: 144.296 cm^3
• 极化性: 51.148724 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6