(3R,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 698829
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-3-9-22-11-15(13(2)20-22)18(23)21-10-16(17(19)12-21)14-7-5-4-6-8-14/h4-8,11,16-17H,3,9-10,12,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QMWHIUXONJERCE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4277222
• LogD (pH = 7.4): -0.10629581
• Log P: 1.4741445
• 摩尔折射率: 102.7251 cm^3
• 极化性: 34.936348 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.63
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4