N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 823558
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1[nH]c2c(c1CNC(=O)CCc1ccc(cc1)O)CCCCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCCCC2)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O2/c22-14-9-6-13(7-10-14)8-11-18(23)19-12-17-15-4-2-1-3-5-16(15)20-21-17/h6-7,9-10,22H,1-5,8,11-12H2,(H,19,23)(H,20,21)
• InChIKey: KVJAXAYWHDGERJ-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}-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(4-hydroxyphenyl)propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9396207
• LogD (pH = 7.4): 2.9364
• Log P: 2.9397764
• 摩尔折射率: 90.5589 cm^3
• 极化性: 34.227047 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.48
• LOG S: -3.02
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5