5-(cyclohexylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 389027
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H32N4O2/c1-3-26-20-10-9-18(23-17-7-5-4-6-8-17)13-19(20)21(24-26)22(27)25(2)14-16-11-12-28-15-16/h11-12,15,17-18,23H,3-10,13-14H2,1-2H3
• InChIKey: ZIHFPHHFENFIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclohexylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclohexylamino)-1-ethyl-N-(3-furylmethyl)-N-methyl-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): 0.037947066
• LogD (pH = 7.4): 0.6747033
• Log P: 3.2610736
• 摩尔折射率: 121.9653 cm^3
• 极化性: 42.050102 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: 2.57
• LOG S: -4.19
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5