N-benzyl-5-[(cyclopropylmethyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 507659
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1CC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24(14-16-6-4-3-5-7-16)21(26)20-18-12-17(22-13-15-8-9-15)10-11-19(18)25(2)23-20/h3-7,15,17,22H,8-14H2,1-2H3
• InChIKey: DTSLRZDQLGCYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46945286
• LogD (pH = 7.4): 0.2905834
• Log P: 2.745327
• 摩尔折射率: 115.6311 cm^3
• 极化性: 39.65817 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6