N-[(1R,3R)-3-aminocyclopentyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 416443
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@H]1C[C@H](N)CC1)c2
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C12H16N6O/c1-18-11-10(16-17-18)4-7(6-14-11)12(19)15-9-3-2-8(13)5-9/h4,6,8-9H,2-3,5,13H2,1H3,(H,15,19)/t8-,9-/m1/s1
• InChIKey: ZACJCMKDCFOYAP-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5814066
• LogD (pH = 7.4): -3.0322638
• Log P: -0.5626282
• 摩尔折射率: 80.7415 cm^3
• 极化性: 26.84242 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.55
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2