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

• ChemBase编号: 712090
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCn1nccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)18-13-24(14-19(18)23-21(27)17-7-8-17)20(26)9-12-25-11-2-10-22-25/h2-6,10-11,17-19H,7-9,12-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: YZZGMRPPTMJNSQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6327863
• LogD (pH = 7.4): 1.6329195
• Log P: 1.6329212
• 摩尔折射率: 114.273 cm^3
• 极化性: 39.713192 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6