1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propylurea

• ChemBase编号: 790202
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)NCCC)(C)C
• Canonical SMILES: CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-5-10-21-19(25)23-17-11-20(2,3)12-18-16(17)13-22-24(18)14-6-8-15(26-4)9-7-14/h6-9,13,17H,5,10-12H2,1-4H3,(H2,21,23,25)
• InChIKey: IZRHBEQZIGVIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propylurea
• IUPAC传统名: 1-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-propylurea
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 14.73877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9553459
• LogD (pH = 7.4): 2.9554207
• Log P: 2.9554217
• 摩尔折射率: 102.8831 cm^3
• 极化性: 39.865936 Å^3
• 极化表面积: 68.18 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: 3.69
• LOG S: -4.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5