(2S,4R)-4-amino-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 706081
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H27N5O/c1-5-6-21-9-13(12(4)19-21)8-20-10-14(17)7-15(20)16(22)18-11(2)3/h5,9,11,14-15H,1,6-8,10,17H2,2-4H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: NKOZXWTUMKJRPG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8260376
• LogD (pH = 7.4): -1.7032638
• Log P: 0.23639672
• 摩尔折射率: 99.4909 cm^3
• 极化性: 34.282272 Å^3
• 极化表面积: 76.18 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: 0.48
• LOG S: -1.84
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6