N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 597422
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccncc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)15-27-20-8-7-18(14-19(20)21(25-27)22(28)26(3)4)24-11-5-6-17-9-12-23-13-10-17/h9-10,12-13,16,18,24H,5-8,11,14-15H2,1-4H3
• InChIKey: HKXFFDQTNCXLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[3-(4-pyridinyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82223624
• LogD (pH = 7.4): 0.28815934
• Log P: 2.7246103
• 摩尔折射率: 124.6324 cm^3
• 极化性: 43.094963 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.08
• LOG S: -4.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7