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

• ChemBase编号: 382197
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c12c(nn(c1CCN(C2)C(C)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)29-16-12-23-22(18-29)24(28-30(23)17-21-10-14-26-15-11-21)25(31)27-13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,14-15,19H,6,9,12-13,16-18H2,1-2H3,(H,27,31)
• InChIKey: MELWCHKMDKVWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0468849
• LogD (pH = 7.4): 2.8735108
• Log P: 3.2717443
• 摩尔折射率: 135.9964 cm^3
• 极化性: 47.31984 Å^3
• 极化表面积: 63.05 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: 2.8
• LOG S: -5.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7