5-[(furan-2-ylmethyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 397169
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1occc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)12-23-17-8-7-14(20-11-15-6-5-9-25-15)10-16(17)18(21-23)19(24)22(3)4/h5-6,9,13-14,20H,7-8,10-12H2,1-4H3
• InChIKey: TYPUQRYHJOOBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(furan-2-ylmethyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(furan-2-ylmethyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-furylmethyl)amino]-1-isobutyl-N,N-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): -0.33311313
• LogD (pH = 7.4): 1.3945382
• Log P: 2.2692995
• 摩尔折射率: 109.8242 cm^3
• 极化性: 37.258606 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5