N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 621725
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1nnc2n1CCCC2)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)10-20-8-6-13(11-20)9-17-16(22)15-19-18-14-5-3-4-7-21(14)15/h12-13H,3-11H2,1-2H3,(H,17,22)
• InChIKey: MPKLTWZLSRPCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7516625
• LogD (pH = 7.4): -1.7283459
• Log P: 0.69319594
• 摩尔折射率: 88.8285 cm^3
• 极化性: 32.971035 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5