N-[(3S,4R)-4-(4-methylphenyl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 677594
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-14-5-7-17(8-6-14)20-12-26(11-19-15(2)24-25(4)16(19)3)13-21(20)23-22(27)18-9-10-18/h5-8,18,20-21H,9-13H2,1-4H3,(H,23,27)/t20-,21+/m0/s1
• InChIKey: HJIJORONAJGJEU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(trimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.627571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34133095
• LogD (pH = 7.4): 1.4069747
• Log P: 2.549844
• 摩尔折射率: 120.1573 cm^3
• 极化性: 41.62886 Å^3
• 极化表面积: 50.16 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: 2.35
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5