N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 825148
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-18-8-12(7-16-18)15(20)17-14-10-19(5-6-23(2,21)22)9-13(14)11-3-4-11/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: CXKIFOVKWDCTQI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.514249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3201363
• LogD (pH = 7.4): -1.2037995
• Log P: -1.1308534
• 摩尔折射率: 99.3534 cm^3
• 极化性: 34.461452 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6