N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 692883
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(c(cc(n1)C1CC1)C(=O)NCc1n[nH]c3c1CCC3)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O2/c1-9-16-12(7-14(10-5-6-10)20-18(16)25-23-9)17(24)19-8-15-11-3-2-4-13(11)21-22-15/h7,10H,2-6,8H2,1H3,(H,19,24)(H,21,22)
• InChIKey: NJGCGSNFRJTBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 6-cyclopropyl-3-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5051057
• LogD (pH = 7.4): 1.5052183
• Log P: 1.5052198
• 摩尔折射率: 92.8712 cm^3
• 极化性: 34.507153 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.33
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4