N-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 498368
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-7-20(26)22-17-9-8-10-18(11-17)28-13-21(27)25(14(2)3)12-19-15(4)23-24(6)16(19)5/h8-11,14H,7,12-13H2,1-6H3,(H,22,26)
• InChIKey: FSDZROVWTNRBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-[3-({isopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.791203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.12679
• LogD (pH = 7.4): 2.128835
• Log P: 2.1288612
• 摩尔折射率: 122.1359 cm^3
• 极化性: 41.675953 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.05
• LOG S: -3.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8