N-(1-{[(isoquinolin-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 545486
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1cccc2c1ccnc2)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H25N5O3/c1-30(16-21-9-5-8-20-14-27-13-12-23(20)21)26(34)18-31-17-22(15-28-31)29-25(33)11-10-24(32)19-6-3-2-4-7-19/h2-9,12-15,17H,10-11,16,18H2,1H3,(H,29,33)
• InChIKey: UPXWLFOOUMIJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(isoquinolin-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{[(isoquinolin-5-ylmethyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[(5-isoquinolinylmethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.72299
• LogD (pH = 7.4): 1.8309531
• Log P: 1.8325883
• 摩尔折射率: 141.1409 cm^3
• 极化性: 50.119972 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.96
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 9