N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 753249
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-15-7-8-18(13-16(15)2)27-21-6-4-5-20(19(21)14-24-27)25-22(28)9-11-26-12-10-23-17(26)3/h7-8,10,12-14,20H,4-6,9,11H2,1-3H3,(H,25,28)
• InChIKey: JTPDCOVZYVDKAP-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]-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.425155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9107162
• LogD (pH = 7.4): 2.6795514
• Log P: 2.9232671
• 摩尔折射率: 111.1231 cm^3
• 极化性: 42.392113 Å^3
• 极化表面积: 64.74 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: 3.02
• LOG S: -6.39
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5