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

• ChemBase编号: 634750
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCSC)cn(nc1)C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H26N4OS/c1-19-9-13(8-17-19)16(21)18-15-11-20(6-3-7-22-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: ZSQAPTWJKWKUSD-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0338085
• LogD (pH = 7.4): -0.47108808
• Log P: 1.1976904
• 摩尔折射率: 103.1233 cm^3
• 极化性: 35.12609 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: 1.18
• LOG S: -2.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7