(2S,4S)-N-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase编号: 656342
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H](C(=O)NCC)C[C@H](NC(=O)C2(CC2)C)C1
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)C1(C)CC1)C
• InChI: InChI=1S/C19H31N5O3/c1-4-20-17(26)16-9-15(21-18(27)19(3)5-6-19)12-23(16)10-14-11-24(7-8-25)22-13(14)2/h11,15-16,25H,4-10,12H2,1-3H3,(H,20,26)(H,21,27)/t15-,16-/m0/s1
• InChIKey: XBTDXZPBWUPUKK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.881207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2663866
• LogD (pH = 7.4): -0.47649947
• Log P: -0.446873
• 摩尔折射率: 113.5457 cm^3
• 极化性: 39.582344 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 3
• Log P: -1.44
• LOG S: -2.03
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 8