N-cyclopropyl-2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase编号: 506172
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC1CC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C25H28N4O/c1-17(25(30)26-20-12-13-20)29-15-14-22-21(16-29)24(28-27-22)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,23H,12-16H2,1H3,(H,26,30)(H,27,28)
• InChIKey: JEIRJLQGXXGTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopropyl-2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• 别名: N-cyclopropyl-2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.305519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3607018
• LogD (pH = 7.4): 3.453214
• Log P: 3.5215604
• 摩尔折射率: 120.0771 cm^3
• 极化性: 45.86047 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6