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

• ChemBase编号: 691809
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC1CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1CC1)CC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-21(26)20-18-13-17(23-14-16-7-8-16)9-10-19(18)25(24-20)12-11-15-5-3-2-4-6-15/h2-6,16-17,23H,7-14H2,1H3,(H,22,26)
• InChIKey: VMOOFEBNSLVVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40438
• LogD (pH = 7.4): 0.35677087
• Log P: 2.810312
• 摩尔折射率: 115.4894 cm^3
• 极化性: 39.58286 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: 2.62
• LOG S: -4.98
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7