(3R,4S)-4-cyclopropyl-1-{3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 760505
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)12-27-16-7-5-15(6-8-16)19-9-20(24-23-19)21(26)25-10-17(14-3-4-14)18(22)11-25/h5-9,13-14,17-18H,3-4,10-12,22H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: OZPUNFDKBPVGBY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{5-[4-(2-methylpropoxy)phenyl]-2H-pyrazole-3-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[3-(4-isobutoxyphenyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 9.7201395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4641203
• LogD (pH = 7.4): 0.5458197
• Log P: 1.8400495
• 摩尔折射率: 105.7465 cm^3
• 极化性: 41.928303 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6