4-chloro-1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 842450
• 分子式: C16H27ClN4OS
• 平均质量: 358.92978
• 单一同位素质量: 358.15941018
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CCCSC)C(C)C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H27ClN4OS/c1-11(2)12-8-21(6-5-7-23-4)10-14(12)18-16(22)15-13(17)9-20(3)19-15/h9,11-12,14H,5-8,10H2,1-4H3,(H,18,22)/t12-,14+/m1/s1
• InChIKey: XSUASNHXYOZSNK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.495526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5452824
• LogD (pH = 7.4): 1.0520724
• Log P: 2.6513112
• 摩尔折射率: 109.3583 cm^3
• 极化性: 37.78543 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7