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

• ChemBase编号: 443112
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c12c(nn(c1CCN(C(=O)C1C(C1(C)C)(C)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H33N5O2/c1-24(2)21(25(24,3)4)23(32)29-12-10-19-18(15-29)20(28-30(19)14-16-8-9-16)22(31)27-13-17-7-5-6-11-26-17/h5-7,11,16,21H,8-10,12-15H2,1-4H3,(H,27,31)
• InChIKey: OXAMXJAZZFAZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.06556
• LogD (pH = 7.4): 2.083299
• Log P: 2.0835304
• 摩尔折射率: 133.998 cm^3
• 极化性: 47.080814 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: 2.21
• LOG S: -6.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6