N-[1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 368454
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N[C@H](C(=O)N)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H25N5O4/c24-23(31)20(13-17-7-3-1-4-8-17)27-22(30)16-28-15-18(14-25-28)26-21(29)11-12-32-19-9-5-2-6-10-19/h1-10,14-15,20H,11-13,16H2,(H2,24,31)(H,26,29)(H,27,30)/t20-/m0/s1
• InChIKey: NATIUSOXINONBG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-({4-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}acetyl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 11.576935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1835631
• LogD (pH = 7.4): 1.1835536
• Log P: 1.1835806
• 摩尔折射率: 130.3091 cm^3
• 极化性: 45.373478 Å^3
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 11