N-cyclohexyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 773445
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H37N5O/c1-3-27-20-11-10-18(23-17-8-5-4-6-9-17)16-19(20)21(24-27)22(28)26-13-7-12-25(2)14-15-26/h17-18,23H,3-16H2,1-2H3
• InChIKey: RMXXYWFTEAHHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclohexyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclohexyl-1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0799143
• LogD (pH = 7.4): -0.74423695
• Log P: 2.3034344
• 摩尔折射率: 125.7548 cm^3
• 极化性: 43.754726 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3