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

• ChemBase编号: 319469
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C27H29N5O3/c33-26(29-14-21-6-3-4-11-28-21)25-22-16-31(12-10-23(22)32(30-25)15-18-8-9-18)27(34)20-13-19-5-1-2-7-24(19)35-17-20/h1-7,11,18,20H,8-10,12-17H2,(H,29,33)
• InChIKey: UHRGTJQVCTVTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 13.839204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0136616
• LogD (pH = 7.4): 2.0313997
• Log P: 2.031631
• 摩尔折射率: 142.4254 cm^3
• 极化性: 49.989365 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6