N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 592106
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(nc(c1)CC)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C18H30N4OS/c1-4-14-10-17(21(2)20-14)18(23)19-16-12-22(8-5-9-24-3)11-15(16)13-6-7-13/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: DVGFCCBNYAEJMN-CVEARBPZSA-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]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2873318
• LogD (pH = 7.4): 0.2695578
• Log P: 1.9495975
• 摩尔折射率: 112.2192 cm^3
• 极化性: 38.727367 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8