N-cyclopropyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 322066
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1C)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1c(C)noc1C)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O4/c1-15-22(16(2)34-28-15)25(32)29-12-11-21-20(14-29)23(24(31)26-18-6-7-18)27-30(21)13-10-17-4-8-19(33-3)9-5-17/h4-5,8-9,18H,6-7,10-14H2,1-3H3,(H,26,31)
• InChIKey: VLMBORKTRLWKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6314209
• LogD (pH = 7.4): 1.6314305
• Log P: 1.6314307
• 摩尔折射率: 139.5716 cm^3
• 极化性: 47.208786 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.61
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6