N-[(3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 683433
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-4-26-15(3)11-19(24-26)22(28)25-12-18(16-7-5-14(2)6-8-16)20(13-25)23-21(27)17-9-10-17/h5-8,11,17-18,20H,4,9-10,12-13H2,1-3H3,(H,23,27)/t18-,20+/m0/s1
• InChIKey: PWIQHDNOTOXOCO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.410826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.517724
• LogD (pH = 7.4): 2.5177276
• Log P: 2.5177276
• 摩尔折射率: 120.2715 cm^3
• 极化性: 41.189594 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5