N-methyl-1-(2-phenylethyl)-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 582051
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC=C)C(=O)NC
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C20H26N4O/c1-3-12-22-16-9-10-18-17(14-16)19(20(25)21-2)23-24(18)13-11-15-7-5-4-6-8-15/h3-8,16,22H,1,9-14H2,2H3,(H,21,25)
• InChIKey: RHQXOBGXOPHGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(allylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30915707
• LogD (pH = 7.4): 1.1071582
• Log P: 2.7609847
• 摩尔折射率: 112.7101 cm^3
• 极化性: 38.230392 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.52
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7