N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 436959
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-18(16(2)24(3)23-15)12-13-21(25)22-19-10-7-11-20(19)26-14-17-8-5-4-6-9-17/h4-6,8-9,19-20H,7,10-14H2,1-3H3,(H,22,25)/t19-,20-/m1/s1
• InChIKey: KGRMTSFHNICLGD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8759654
• LogD (pH = 7.4): 2.8784537
• Log P: 2.8784857
• 摩尔折射率: 114.4686 cm^3
• 极化性: 39.754272 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7