N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 426362
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C/C=C/C)C(=O)NC(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C/C=C/C)C
• InChI: InChI=1S/C20H33N5O2/c1-6-8-10-24-12-16(11-18(24)20(27)21-14(3)4)22-19(26)17-13-25(9-7-2)23-15(17)5/h6,8,13-14,16,18H,7,9-12H2,1-5H3,(H,21,27)(H,22,26)/b8-6+/t16-,18+/m1/s1
• InChIKey: WJJXMASDIXZBFD-ACIWDAPJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: (4R)-1-[(2E)-but-2-en-1-yl]-N-isopropyl-4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.573114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4410421
• LogD (pH = 7.4): 1.4030466
• Log P: 1.45091
• 摩尔折射率: 119.9387 cm^3
• 极化性: 41.050777 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8