N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 709604
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N3O3/c1-14-7-8-16(11-15(14)2)25-20-6-4-5-19(18(20)12-23-25)24-22(26)21-10-9-17(28-21)13-27-3/h7-12,19H,4-6,13H2,1-3H3,(H,24,26)
• InChIKey: YRKWRTZXNMAEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.866775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.493527
• LogD (pH = 7.4): 3.4936066
• Log P: 3.4936078
• 摩尔折射率: 109.1386 cm^3
• 极化性: 41.154522 Å^3
• 极化表面积: 69.29 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.25
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4