N-[(3S,4R)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 453666
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C16H27N5O3S/c1-4-5-11-8-21(10-14(11)19-25(3,23)24)16(22)15-12-9-20(2)7-6-13(12)17-18-15/h11,14,19H,4-10H2,1-3H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: WIJMKABDWPDDAP-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.8078575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1078157
• LogD (pH = 7.4): -0.700364
• Log P: -0.5325782
• 摩尔折射率: 97.265 cm^3
• 极化性: 37.448124 Å^3
• 极化表面积: 98.4 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: -1.33
• LOG S: -2.07
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4