N-[(3S,4R)-4-(propan-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 576691
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1nnc2n1CCCC2)C
• InChI: InChI=1S/C15H25N5O3S/c1-10(2)11-8-19(9-12(11)18-24(3,22)23)15(21)14-17-16-13-6-4-5-7-20(13)14/h10-12,18H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: JNZURXLFYDMQMX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.398886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73588586
• LogD (pH = 7.4): -0.73619777
• Log P: -0.73581135
• 摩尔折射率: 91.5389 cm^3
• 极化性: 35.02008 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.72
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3