N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 825073
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1[nH]c2c(c1CNC(=O)C(c1cc(F)ccc1)N(C)C)CCCCC2
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1n[nH]c2c1CCCCC2)N(C)C
• InChI: InChI=1S/C19H25FN4O/c1-24(2)18(13-7-6-8-14(20)11-13)19(25)21-12-17-15-9-4-3-5-10-16(15)22-23-17/h6-8,11,18H,3-5,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QGHQVHXERJPRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.885469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5167755
• LogD (pH = 7.4): 2.8145938
• Log P: 2.9350631
• 摩尔折射率: 97.2584 cm^3
• 极化性: 36.648342 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.63
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5