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

• ChemBase编号: 662893
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCCO)C(=O)NC
• Canonical SMILES: OCCCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C20H28N4O2/c1-21-20(26)19-17-14-16(22-11-5-13-25)8-9-18(17)24(23-19)12-10-15-6-3-2-4-7-15/h2-4,6-7,16,22,25H,5,8-14H2,1H3,(H,21,26)
• InChIKey: ZTGNOKTXJJFYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7570032
• LogD (pH = 7.4): -0.5847458
• Log P: 1.3995925
• 摩尔折射率: 114.7051 cm^3
• 极化性: 39.09108 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8